[ccp4bb] HTP ligand screening

2011-08-26 Thread Jacob Keller
better in pharma every day... Jacob Keller *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu ***

[ccp4bb] Windows 7 and Xtal Software

2011-08-28 Thread Jacob Keller
Dear Crystallographers, are there any additional problems or known issues running ccp4 or other xtal software on windows 7 (beyond those of Vista, etc.?) Your input would be really appreciate before I sink my own personal $$$ into a new laptop Jacob Keller

Re: [ccp4bb] Windows 7 and Xtal Software

2011-08-31 Thread Jacob Keller
Dear Crystallographers, once again I am filled with graditude to this list--there were many helpful responses and even some geek humor. I have decided to go with a dual-boot windows7/linux, which seems easy enough. All the best, and thanks everyone for your quick and helpful advice. Jacob Keller

[ccp4bb] No Cl- or S Anomalous Signal

2011-09-01 Thread Jacob Keller
somehow "swamping out" the other signal? Perhaps the phases are tainted by the presence of semet in the model? Looking for suggestions, Jacob Keller *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu ***

Re: [ccp4bb] No Cl- or S Anomalous Signal

2011-09-01 Thread Jacob Keller
double your signal for SeMet and start seeing > sulfurs. > An alternative explanation, you've blasted your crystals at the synchrotron > and the remaining anomalous signal is too weak to show the sulfurs. > Just two thoughts, > Jürgen > On Sep 1, 2011, at 4:03 PM, Jacob Keller

Re: [ccp4bb] Trying to "digest" PISA results

2011-09-05 Thread Jacob Keller
Well, I guess I have always been curious what is the gold standard here--perhaps SEC, ITC, SPR, pulldowns? What if SEC shows a polydisperse sample with weak oligomerization, or SPR a very weak binding constant? Do we then revert to a functional assay? Or what if the functional assay does not show a

Re: [ccp4bb] Trying to "digest" PISA results

2011-09-05 Thread Jacob Keller
mea culpa! How about FRET? JPK On Mon, Sep 5, 2011 at 11:39 AM, Bosch, Juergen wrote: > Hi Jacob, > you forgot cross-linking to stabilize a weak complex and verify that it > exists. > Jürgen > On Sep 5, 2011, at 11:45 AM, Jacob Keller wrote: > > Well, I guess I have always

Re: [ccp4bb] Trying to "digest" PISA results

2011-09-05 Thread Jacob Keller
NMR...take that! JPK 2011/9/5 Andreas Förster : > AUC ! > > > Andreas > > > > On 05/09/2011 6:00, Jacob Keller wrote: >> >> mea culpa! How about FRET? >> >> JPK >> >> On Mon, Sep 5, 2011 at 11:39 AM, Bosch, Juergen  wrote: >&g

Re: [ccp4bb] Trying to "digest" PISA results

2011-09-05 Thread Jacob Keller
at mednet dot ucla dot edu > http://labs.pharmacology.ucla.edu/huanglab/ > > > From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jacob Keller > [j-kell...@fsm.northwestern.edu] > Sent: Monday, September 05, 2011 10:10 AM > To: CCP4BB@JI

Re: [ccp4bb] Trying to "digest" PISA results

2011-09-05 Thread Jacob Keller
ecular & Medical Pharmacology >> 310-825-4329 >> jinghuang at mednet dot ucla dot edu >> http://labs.pharmacology.ucla.edu/huanglab/ >> >> >> From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jacob Keller >

[ccp4bb] converting mmcif to mtz failure

2011-09-06 Thread Jacob Keller
conversion to another file without problems... Jacob Keller #CCP4I VERSION CCP4Interface 2.1.0 #CCP4I SCRIPT LOG import #CCP4I DATE 06 Sep 2011 16:29:11 #CCP4I USER 'UNKNOWN' #CCP4I PROJECT 3mgl #CCP4I JOB_ID 3 #CCP4I SCRATCH C:/Ccp4Temp #CCP4I HOSTNAME chloe #CCP4

Re: [ccp4bb] converting mmcif to mtz failure

2011-09-07 Thread Jacob Keller
(or whatever ), restart ccp4i, and voila it works! > > So sorry, this looks like a cock-up in the windows distribution :( > > HTH > Martyn > > On Tue, 2011-09-06 at 16:34 -0500, Jacob Keller wrote: >> Dear Crystallographers, >> >> in trying to convert a mmcif

Re: [ccp4bb] help offline for cns 1.3?

2011-09-08 Thread Jacob Keller
Is there a CNS BB? JPK On Thu, Sep 8, 2011 at 2:20 PM, Laurie Betts wrote: > Sorry - I already belong to 2 bbs and to add another would make me really a > mess. > > Can someone out there who is a CNS developer please send me an email off > this bb I need to ask a glibc question. > > Thanks, Laur

Re: [ccp4bb] Mac OSX 10.7 Lion

2011-09-09 Thread Jacob Keller
I have noticed, in new versions of OSes, that there generally is rampant violation of the concept of "if it ain't broken, don't fix." Shouldn't there be more moments of delight, when you see they have solved a previous poorly-engineered feature with an elegant solution? But a lot of the time, you h

[ccp4bb] Why Does Cross-linking Mean Anything?

2011-09-15 Thread Jacob Keller
ation from a theoretical null hypothesis? Seems like this could be done, but I have never seen this in the literature... Best, Jacob Keller -- *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j

Re: [ccp4bb] Why Does Cross-linking Mean Anything?

2011-09-15 Thread Jacob Keller
>> Maybe one should do a gradient of >> gluteraldehyde concentrations, then plot the deviation of the observed >> cross-linked oligomerization from a theoretical null hypothesis? > > Right - just do it side-by-side with a protein known to be monomeric of > roughly the same size/lysine content...  A

Re: [ccp4bb] Protein preps become a jelly

2011-09-16 Thread Jacob Keller
I think I know another protein that does this: gelatin! (Well, not the crystallization part...) Jacob On Fri, Sep 16, 2011 at 2:41 PM, Phoebe Rice wrote: > Gamma delta resolvase catalytic domain stock solutions used to make a nice > clear jelly at 4 degrees, but it was perfectly reversible by w

Re: [ccp4bb] pdf search

2011-09-21 Thread Jacob Keller
Why not ask the authors for a reprint? JPK On Wed, Sep 21, 2011 at 10:49 AM, anna delprato wrote: > Hello All, > I apologize in advance for the off topic subject but does anyone out there > have access to a journal called Anticancer Agents Med Chem ? I am having > difficulty obtaining this artic

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread Jacob Keller
Wow, neutrons are pretty cool! No radiation damage--and time resolution? I guess this is since they have much higher energy, and are measurable individually? What are the numbers for fluxes (neutrons/sec)? Are the neutrons all at one energy, or is there a bandwidth? JPK > With X-rays, Laue diffra

Re: [ccp4bb] Neutron data collection

2011-09-22 Thread Jacob Keller
. > Q Rev Biophys. 1995 May;28(2):171-93. > > best wishes > > James > > -- > Dr. James W. Murray > David Phillips Research  Fellow > Division of Molecular Biosciences > Imperial College, LONDON > Tel: +44 (0)20 759 48895 > _______

Re: [ccp4bb] Neutron data collection

2011-09-23 Thread Jacob Keller
That value, 2200m/s, is pretty slow--there are some bullets that go faster than that, I think... JPK On Fri, Sep 23, 2011 at 11:59 AM, Andreas Ostermann wrote: > Jacob Keller wrote: >> Wow, neutrons are pretty cool! No radiation damage--and time >> resolution? I guess this is

Re: [ccp4bb] Direct method solution at 1.15A

2011-09-23 Thread Jacob Keller
I don't really get your question: assuming the sigmas you mentioned are in an anomalous map and therefore have been located, why don't you just plug it into your usual phasing algorithm? Jacob On Fri, Sep 23, 2011 at 1:49 PM, Yuri Pompeu wrote: > Hello everyone, > I have a data set >99% complete

Re: [ccp4bb] Superpose, SSM

2011-09-26 Thread Jacob Keller
I vaguely recall notepad doing something wacky with files in certain cases...why don't you get the excellent text editor NoteTab Light [sic] (I use it all the time--free and works great), then take a look at your files and see whether MS notepad altered the files. JPK On Mon, Sep 26, 2011 at 2:42

Re: [ccp4bb] Superpose, SSM

2011-09-27 Thread Jacob Keller
what I'm doing: >> > >> > 1) superpose proteinA.pdb onto proteinB.pdb : works, but gives out >> > proteinA_lsq1.pdb with extra empty lines (not the anisou lines ;o) ) >> > >> > 2) superpose proteinA_lsq1.pdb onto proteinC.pdb : doesnt work because

[ccp4bb] Database of Known Medically-Relevant Mutations

2011-09-27 Thread Jacob Keller
interpret, making what would seem to be a simple task take much longer... Jacob Keller -- *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program cel: 773.608.9185 email: j-kell...@northwestern.edu ***

Re: [ccp4bb] detect dsDNA

2011-10-01 Thread Jacob Keller
I actually looked at an EtBr MSDS a while ago, and was shocked at how benign it was. I also heard from someone that they used to feed it to Argentinian cows routinely a few years back... JPK On Sat, Oct 1, 2011 at 1:56 AM, James Stroud wrote: > If you can reproduce the crystals and have the mate

Re: [ccp4bb] detect dsDNA

2011-10-02 Thread Jacob Keller
>> There exists a less toxic chemical than EtBr to stain DNA: SYBR safe >> DNA stain (a fluorescence dye sold by a certain vendor). > > SYBR Safe is about 10X less sensitive though. Can you do the toothbrush test with SYBR Safe? JPK *** Jacob Pearson Kell

[ccp4bb] Bicarb at low pH

2011-10-02 Thread Jacob Keller
range. Does anyone have a clever way of getting bicarb into these crystals? Grow them under CO2? Transfer them to higher pH, and hope for the best? Jacob Keller

Re: [ccp4bb] Anomalous patterson not consistent with systematic extinctions

2011-10-03 Thread Jacob Keller
Why not just go to P1, then build up the symmetry? Is completeness low? JPK On Mon, Oct 3, 2011 at 10:14 AM, Eleanor Dodson wrote: > Further Qs. > > Do you have a noncryst translation parallel to the b axis (ctruncate will > list any such translation..) > > If the b shift is 0.5 then the 0k0 "ab

[ccp4bb] Finding a sequence motif with BLAST

2011-10-04 Thread Jacob Keller
Dear Crystallographers, I cannot get BLAST to find all proteins with the motif cxcxcxc or at least cxcxc. It seems to think of "x" as an actual amino acid rather than a wildcard. There must be some easy way to do this? Ordinarily to find a short motif, I would just paste the sequence and get the a

Re: [ccp4bb] Finding a sequence motif with BLAST

2011-10-04 Thread Jacob Keller
=== > http://manchester.academia.edu/DavidBriggs (v.sensible) > http://xtaldave.wordpress.com/ (sensible) > http://xtaldave.posterous.com/ (less sensible) > Twitter: @xtaldave > Skype: DocDCB > > > > On 4 October 2011 21:34, Jacob Keller > w

Re: [ccp4bb] Finding a sequence motif with BLAST

2011-10-04 Thread Jacob Keller
CVCVCVCLCVCVCLCVCLCVCLCVCVCVCVCLCVCLCVCLCVCVCVCVCLLCMSLCMCMCMCMCMCMCMCMCMSLCMSLCMCMCMCMCMCMCICMCMCICICMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCMCIIEGNK Maybe it's just a sequencing glitch? JPK On Tue, Oct 4, 2011 at 4:05 PM, Jacob Keller wrote: > Thanks everybody, I tried using > > --toolkit tuebingen mpi > --Scanprosite > >

Re: [ccp4bb] Finding a sequence motif with BLAST

2011-10-04 Thread Jacob Keller
> Maybe it's just a sequencing glitch? Not so--BLAST showed there are a whole cadre of these things in various genomes. Go figure. JPK > > JPK > > > On Tue, Oct 4, 2011 at 4:05 PM, Jacob Keller > wrote: >> Thanks everybody, I tried using >> >&

[ccp4bb] Cell Params as a Function of Temperature

2011-10-18 Thread Jacob Keller
Dear Crystallographers, is anyone aware of references studying variation in cell params systematically as a function of temperature, with many points on the curve (not just RT and 100K?) Jacob Keller -- *** Jacob Pearson Keller Northwestern University

[ccp4bb] WaterTidy fails in windows ccp4i

2011-10-19 Thread Jacob Keller
Dear CCP4ers, I am trying to run watertidy from the windows gui to add waters, but get the error message below. Since the gui is so short, I don't think I am missing anything, so what I am doing wrong? Is there an alternative water-picker in the gui? I used to use watpick, but I believe that was i

Re: [ccp4bb] WaterTidy fails in windows ccp4i

2011-10-19 Thread Jacob Keller
f not this one? There is of course arp/warp, but not in windows... Jacob On Wed, Oct 19, 2011 at 1:32 PM, Ed Pozharski wrote: > On Wed, 2011-10-19 at 12:45 -0500, Jacob Keller wrote: >> Is there an >> alternative water-picker in the gui? > > watertidy is not a water-picker &

Re: [ccp4bb] IUCr committees, depositing images

2011-10-26 Thread Jacob Keller
Is anyone seriously questioning whether we should archive the images used for published structures? That amount of space is trivial, could be implemented just as another link in the PDB website, and would be really helpful in some cases. One person could set it up in a day! You could just make it a

Re: [ccp4bb] IUCr committees, depositing images

2011-10-26 Thread Jacob Keller
Touche! But alas, I have no access to the PDB's server, so... JPK On Wed, Oct 26, 2011 at 11:54 AM, Frank von Delft wrote: > Cool - we've found our volunteer!! > > On 26/10/2011 17:28, Jacob Keller wrote: >> >> Is anyone seriously questioning whether we should

Re: [ccp4bb] raw data deposition

2011-10-27 Thread Jacob Keller
One thing that the poll is useful for is something I find surprising: ~40% when I checked found storing images a waste of time. So, I guess this might be useful for finding the "silent [significant] minority." Why not have those folks chime in about why they think this is useless, even to store ima

Re: [ccp4bb] raw data deposition

2011-10-27 Thread Jacob Keller
hould be an extra category of answer that would be > "I don't care", so that people who have no opinion do not get confused with > those who have an articulate position against the proposal, and wh should > then articulate it! > > >     With best wishes, > >

Re: [ccp4bb] Weird blob appears

2011-10-27 Thread Jacob Keller
e: DocDCB > ==== > > > > On 27 October 2011 17:27, Jacob Keller wrote: >> Dear Crystallographers, >> >> In the course of a reasonably smooth refinement, all of a sudden there >> is a huge worm-hole-type blob in the electron density (see

Re: [ccp4bb] raw data deposition

2011-10-27 Thread Jacob Keller
Since this hasn't been brought up--there is the consideration that in 10 or more years maybe x-ray crystallography will be completely a thing of the past, with some kind of massively-superior modality taking over. Of course there is no way to bank on this, but I am wondering whether this is somethi

Re: [ccp4bb] Weird blob appears

2011-10-27 Thread Jacob Keller
Blob is gone--something funny happened, I guess. I went back to using the original mtz from scala, removed and replaced a bunch of waters, and no more worm! I can't really figure it out, and wish I knew exactly what happened, but I think I am just going to non-chalantly move along. Jacob On Thu,

Re: [ccp4bb] raw data deposition

2011-10-28 Thread Jacob Keller
What about a case in which two investigators have differences about what cutoff to apply to the data, for example, A thinks that Rsym of 50 should be used regardless of I/sig, and B thinks that I/sig of 2 and Rpim should be used. Usually A would cut off the data at a lower resolution than B, especi

Re: [ccp4bb] raw data deposition

2011-10-28 Thread Jacob Keller
> E-mail: bshaa...@bgu.ac.il > Phone: 972-8-647-2220  Skype: boaz.shaanan > Fax:   972-8-647-2992 or 972-8-646-1710 > > > > > > > From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Jacob Keller > [j-kell...@fsm.northwestern.edu

[ccp4bb] Archiving Images for PDB Depositions

2011-10-31 Thread Jacob Keller
to me that this step would be pretty painless, as it is merely an extension of the current system--just add a link to the pulldown menu! Best Regards, Jacob Keller -- *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: j-kell...@northwestern.edu ***

Re: [ccp4bb] Archiving Images for PDB Depositions

2011-10-31 Thread Jacob Keller
d the tenor > of this discussion completely wrongly, opt-in is precisely what is not being > proposed. > > Adrian Goldman > > Sent from my iPhone > > On 31 Oct 2011, at 18:02, Jacob Keller wrote: > >> Dear Crystallographers, >> >> I am sending this to tr

Re: [ccp4bb] Off topic: Kendrew Model

2011-11-01 Thread Jacob Keller
Maybe you could refine it using our new-fangled methods to improve the model? (Couldn't resist such irony!) Jacob On Tue, Nov 1, 2011 at 9:34 AM, Katherine Sippel wrote: > Hi all, > > I'm going to interject into the middle of this rousing though protracted > debate to pick your brains. I am in p

[ccp4bb] Best route from x-files to scala

2011-11-01 Thread Jacob Keller
Dear Crystallographers, I would like to transfer data from x-files (HKL2000) into scala, and think that the best way to do it is to tell HKL "no merge original index." Is that right, or is "no merge include partials" better? Jacob -- *** Jacob Pearson Kel

Re: [ccp4bb] Installation of CCP4 under Windows 7

2011-11-03 Thread Jacob Keller
Hmm, works fine for me. Maybe disable user account control? Jacob On Thu, Nov 3, 2011 at 7:54 AM, Jan Dohnalek wrote: > does not seem to create anything "runnable" - please any experience here? > > I downloaded the latest Windows package "all users" - type. Installed under > admin (as it would n

Re: [ccp4bb] Can I combine selenoMet data and MR model to solve the phase problem?

2011-11-15 Thread Jacob Keller
How about Phaser with partial MR structure? JPK On Tue, Nov 15, 2011 at 3:56 PM, Feng Guo wrote: > Hi, there, > > Maybe someone asked this question before, but I couldn't find it in the > archive. > >  We use the native data to do molecular replacement before, but only part of > the model fit

[ccp4bb] Distinguish NH4 from Na?

2011-11-16 Thread Jacob Keller
Dear Crystallographers, I have crystals containing 666mM NH4 and 540mM Na, and there appears to be a "water" which is only about 2.2 Ang from some polar atoms. It is currently reasonably happy as a Na, but is there any reasonable way to decide which cation is there? JPK -- *

Re: [ccp4bb] odd arginines

2011-11-17 Thread Jacob Keller
I also have seen similar. I was thinking it was potentially some kind of radiation damage? Is there a good paper which examines what chemistries are seen in rad damage? Jacob On Thu, Nov 17, 2011 at 5:39 AM, Eleanor Dodson wrote: > Yes - I have seen something similar at a lower resolution, but v

[ccp4bb] Combining big MTZs

2011-11-18 Thread Jacob Keller
Dear Crystallographers, I am getting an error when I try to merge two mtz's from mosflm, one with 180 and one with 360 frames, each from different but similar crystals--see below. I can't imagine this really exceeds the max number of records, so what am I doing wrong? Additionally but related, wha

Re: [ccp4bb] crystal orientation during data collection

2011-11-18 Thread Jacob Keller
Generally speaking, don't we agree that "planned" or "rational" is better than "random?" (Having trouble understanding the argument for randomness here...) Jacob On Fri, Nov 18, 2011 at 9:40 AM, Sanishvili, Ruslan wrote: > Depending on the crystal shape, “random orientation” is not always random

Re: [ccp4bb] Combining big MTZs

2011-11-18 Thread Jacob Keller
you have a 64-bit system with lots of memory  (and a 64-bit > build) > > Phil > > > > On 18 Nov 2011, at 15:36, Jacob Keller wrote: > >> Dear Crystallographers, >> >> I am getting an error when I try to merge two mtz's from mosflm, one >> wit

Re: [ccp4bb] Movements of domains

2011-11-21 Thread Jacob Keller
Just to clarify: I think the question is about the mathematical sense of "significance," and not the functional or physiological significance, right? If I understand the question correctly, wouldn't the reasoning be that admittedly each atom in the model has a certain positional error, but all toge

Re: [ccp4bb] Movements of domains

2011-11-21 Thread Jacob Keller
I am curious how all of this can be more than splitting hairs, i.e., under what conditions can this 1Ang domain motion mean something biologically significant? Proteins are pretty flexible, after all, especially between domains. JPK On Mon, Nov 21, 2011 at 6:41 PM, James Stroud wrote: > On Nov 2

Re: [ccp4bb] dark progression of radiation damage

2011-11-23 Thread Jacob Keller
I understand that absorbed dose increases with presence of heavy atoms, but I don't understand why that should play a role in damaging the crystal, as heavy atoms such as in cacodylate should probably usually not be near enough to protein atoms to cause problems. At 100K, isn't it true that seconda

Re: [ccp4bb] Anomalous signal for chlorides

2011-11-26 Thread Jacob Keller
Not that Phaser needs my approval, but I recently did exactly what Randy recommended and it really found basically all of the S and Cl sites, with data at resolution 2.2 Ang and wavelength 0.979 Ang, too. I also played a bit with the sigma cutoff for adding new sites so that the stronger sites (Se

[ccp4bb] Superpositions: Deviation by Residue

2011-11-28 Thread Jacob Keller
Dear Crystallographers, is there a ccp4 program--or otherwise--which can compute ca-ca distances of corresponding residues between two superposed structures? Jacob -- *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program emai

Re: [ccp4bb] Superpositions: Deviation by Residue

2011-11-28 Thread Jacob Keller
Let me refine my question (sorry for my lack of clarity): is there a program that will output the distances between the corresponding ca's of a superposition on a residue-by-residue basis, and not just a global RMSD value (doubtless these numbers are part of the superposition algorithm itself)? I w

Re: [ccp4bb] Superpositions: Deviation by Residue

2011-11-29 Thread Jacob Keller
9, 2011 at 3:44 AM, Tim Gruene wrote: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > Dear Jacob, > > Coot prints this information to the terminal, so you can start coot and > 'tee' its output into a file. > > Tim > > On 11/28/2011 11:53 PM, Jacob Ke

[ccp4bb] Crystallographic and Physiologic but not Solution Oligomers

2011-11-29 Thread Jacob Keller
Dear Crystallographers, does anyone have any nice examples/references of proteins which form demonstrably physiologically-relevant oligomers in crystals, but which do not appear to do so in solution? I am thinking particularly that domains of membrane proteins which oligomerize primarily through t

Re: [ccp4bb] Withdrawal of subscription

2011-11-29 Thread Jacob Keller
Just you wait--he'll be back...won't he? On Tue, Nov 29, 2011 at 11:11 PM, James Stroud wrote: > With such a nice parting letter, we find it disheartening to let you go. > > James > > On Nov 29, 2011, at 7:44 PM, debanjan choudhuri wrote: > > To whom it may concern, > I am writing this in reques

[ccp4bb] Reference for Resolution Cutoffs

2011-12-06 Thread Jacob Keller
Dear Crystallographers, I hate to broach this subject again due to its wildly controversial nature, but I was wondering whether there was any reference which systematically analyses resolution cutoffs as a function of I/sig, Rmerge, Rmeas, Rpim, etc. I strongly dislike Rmerge/Rcryst for determinin

Re: [ccp4bb] Crystallographic and Physiologic but not Solution Oligomers

2011-12-06 Thread Jacob Keller
Gaudet EGFR kinase--thanks to Markus Seeliger FokI nuclease--thanks to Artem Evdokimov NKR-P1 receptors--thanks to Jan Dohnalek Insulin--thanks to Eleanor Dodson All the best, Jacob Keller -- *** Jacob Pearson Keller Northwestern University Medical

Re: [ccp4bb] Reference for Resolution Cutoffs

2011-12-06 Thread Jacob Keller
Hi Ethan, thanks for pushing me to clarify--see below. >> I hate to broach this subject again due to its wildly controversial >> nature, but I was wondering whether there was any reference which >> systematically analyses resolution cutoffs as a function of I/sig, >> Rmerge, Rmeas, Rpim, etc. I st

Re: [ccp4bb] Reference for Resolution Cutoffs

2011-12-06 Thread Jacob Keller
ust > proposing more statistically sound alternatives. That is not the same ... > > A. > > > On 6 Dec 2011, at 21:44, Ed Pozharski wrote: > >> On Tue, 2011-12-06 at 13:43 -0600, Jacob Keller wrote: >>> The question is: "is there a reference in which Rmerge ha

Re: [ccp4bb] artificial tetramer

2011-12-12 Thread Jacob Keller
Can you clarify your reason for doing this? JPK On Mon, Dec 12, 2011 at 3:36 PM, Fred wrote: > Hi James, > In my first post "arbitrary orientation into the cell" only means not > parallel to any crystallographic axis, which would simplify things very > much. I want to apply the 4-fold axis to th

Re: [ccp4bb] symmetry for ages 6 and up

2011-12-13 Thread Jacob Keller
Does anyone know where one can acquire some Penrose tiles? I think they'd be great toys as well, and drive you a little bonkers. Maybe a kitchen/bathroom floor made from them? Jacob On Tue, Dec 13, 2011 at 5:03 PM, VAN RAAIJ , MARK JOHAN wrote: > reminds me of these symmetric 2D P3 lizards: > ht

[ccp4bb] Pore Dimension Convention

2011-12-14 Thread Jacob Keller
Dear Crystallographers, is there a convention for denoting/measuring pore sizes in protein structures? Maybe inter-atom distances minus van der Waals radii? JPK -- *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program email:

Re: [ccp4bb] From non-twinned to twinned?

2012-01-04 Thread Jacob Keller
Need more info: how many degrees per frame? Also, on integration, do various stats change over the 'sets? JPK On Wed, Jan 4, 2012 at 7:42 AM, Zhiyi Wei wrote: > Dear all, > > I recently collected a dataset (~2000 frames) from a single crystal. > If merge first 600 frames (sca1) or last 600 frame

[ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-06 Thread Jacob Keller
Dear Crystallographers, has anyone come across a figure showing a normal diffraction image, and then next to it the equivalent molecular transform, perhaps with one image as phases and one as amplitudes? Seems like it would be a very instructional slide to have to explain how crystallography works

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-06 Thread Jacob Keller
the continuous molecular transform. I think this would amount to the same thing as the molecular transform of the model itself--am I right? Does anyone know which software outputs simulated diffraction images? Jacob On Fri, Jan 6, 2012 at 10:25 AM, Jacob Keller wrote: > Dear Crystallograph

Re: [ccp4bb] R-Sym statistics in solved structures

2012-01-09 Thread Jacob Keller
Also R cryst is sometimes used for the same number, I think (of course there are historical reasons for the different terms, but...). JPK On Mon, Jan 9, 2012 at 8:47 AM, Ed Pozharski wrote: > On Mon, 2012-01-09 at 10:28 +, Guillaume Gotthard wrote: >> Is there a mean to obtain statistics abo

Re: [ccp4bb] Sub-angstrom resolution

2012-01-09 Thread Jacob Keller
The word "theory" in this thread/question has to be clarified better. Jacob On Mon, Jan 9, 2012 at 1:27 PM, Tim Gruene wrote: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > Hi, > > in my opinion the resolution limit of crystals from large complexes/ > membrane proteins is more likely due

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-09 Thread Jacob Keller
t; This program is a relative of nearBragg, which Dale already mentioned. > > -James Holton > MAD Scientist > > On Jan 6, 2012, at 5:44 PM, Jacob Keller > wrote: > >> Actually, as a way to make this type of figure, I think there are >> programs which output

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-10 Thread Jacob Keller
from single waves and an atomistic model inside > the crystal. > - - What makes you think the pattern from a larger molecule would have a > more complex pattern? > > Cheers, > Tim > > On 01/10/2012 12:13 AM, Jacob Keller wrote: >> I like that animation a lot, as it shows the

Re: [ccp4bb] Sub-angstrom resolution

2012-01-10 Thread Jacob Keller
I think once you start getting down to such small crystals, the spots are not really important, as the pattern starts getting continuous. Interestingly enough, I guess for single-molecule diffraction, resolution is limited only by radiation damage, and not by any sort of lattice disorder (or even b

[ccp4bb] Always Modelling Anomalous Signal

2012-01-10 Thread Jacob Keller
Dear Crystallographers, it seems to me that on a certain level we are always throwing away (sort of) about half of our data when we merge Bijvoet pairs--why shouldn't we keep them separate, since we know that they should be a little bit different, especially in light of the higher multiplicities w

Re: [ccp4bb] DDM crystals

2012-01-11 Thread Jacob Keller
What exactly is your question--I saw tons of "crystals" of DDM and PEGs, I think especially P400, if I recall correctly. JPK On Wed, Jan 11, 2012 at 7:12 AM, Patrick Loll wrote: > Does anyone have any experience with formation of crystals of dodecyl > maltoside in the presence of PEG? > Pat > >

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-13 Thread Jacob Keller
No, I meant the non-lattice-convoluted pattern--the pattern arising from the Fourier-transformed electron density map--which would necessarily become more complicated with larger molecular size, as there is more information to encode. I think this will manifest in what James H called a smaller "gra

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-13 Thread Jacob Keller
, 2012 at 12:33 PM, Dale Tronrud wrote: > > > On 01/13/12 09:53, Jacob Keller wrote: >> No, I meant the non-lattice-convoluted pattern--the pattern arising >> from the Fourier-transformed electron density map--which would >> necessarily become more complicated with larger

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-18 Thread Jacob Keller
> By the way, I wouldn't use "MAD" to describe the mergeing of non-isomorphous > datasets.  Strictly speaking, MAD is at least an attempt to measure both > anomalous (f") and dispersive (f') differences, and I don't think it is > appropriate to use the term "MAD" when you know the dispersive signal

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-18 Thread Jacob Keller
That is excellent! You refer obviously to the multiple anomalous discussions on the bb? (Maybe d = disagreement?) JPK On Wed, Jan 18, 2012 at 11:42 AM, D Bonsor wrote: > Isn't it true that we cannot even agree on what MAD stands for? > > Is the following right? > > M = Multiple-wavelength. I thi

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-18 Thread Jacob Keller
> Can I be dogmatic about this ? I wish you could, but I don't think so, because even though those sources call it that, others don't. I agree with your thinking, but usage is usage. > a SAD experiment is a single wavelength experiment where you are using the > anomalous/dispersive signals for ph

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-18 Thread Jacob Keller
This begs the question* whether you want the lemmings to understand you. One theory of language, gotten more or less from Strunk and White's Elements of Style, is that the most important feature of language is its transparency to the underlying thoughts. Bad language breaks the transparency, remind

Re: [ccp4bb] extra density ??

2012-01-19 Thread Jacob Keller
Who says this is on a twofold? Also, it would be very helpful to know what was in the crystallization condition. JPK On Thu, Jan 19, 2012 at 12:44 AM, stacy William wrote: > Dear All, >  I am working on plant proteins and solved a structure, there is an extra > density which i cannot fix . I am 

Re: [ccp4bb] native gels

2012-01-19 Thread Jacob Keller
I have actually done this by running a normal PAGE gel without stacking gel and switching the electrodes, which seemed to work swimmingly. JPK On Thu, Jan 19, 2012 at 9:25 AM, Katherine Sippel wrote: > Hi Rashmi, > > In my experience native (even blue native) on proteins around that pI is > sket

Re: [ccp4bb] Protein Fold Motifs- off-topic

2012-01-20 Thread Jacob Keller
A very similar question: how about smaller motifs, such as various turn types, etc.? JPK On Fri, Jan 20, 2012 at 12:37 PM, Jeff Headd wrote: > Hi Yuri, > > I don't know of a cheat-sheet, but I find the "Introduction to Protein > Structure" book by Branden and Tooze to useful for illustrations of

Re: [ccp4bb] Expression of Viral proteins for crystallography

2012-01-24 Thread Jacob Keller
Inspired by the recent post about "quasispecies:" I have been bothered recently by the following problem: why do species of genetic uniformity exist at all (or do they?)? This first came up when I saw a Nature paper describing live bacteria extracted from a supposedly 250-million-year-old salt cry

[ccp4bb] Quasispecies

2012-01-24 Thread Jacob Keller
Whoops--I meant to change the subject line, so if you want to reply, please use this one not to perturb the original post. JPK > Inspired by the recent post about "quasispecies:" > > I have been bothered recently by the following problem: why do species > of genetic uniformity exist at all (or d

Re: [ccp4bb] Introducing an ELN

2012-01-26 Thread Jacob Keller
Can't you get a plug-in for that? JPK On Thu, Jan 26, 2012 at 11:35 AM, Dale Tronrud wrote: >   Unless you have written on the paper using cursive script.  Many schools > in the US have stopped teaching longhand reading/writing so in a generation > or two many paper records will be undecipherabl

[ccp4bb] Reasoning for Rmeas or Rpim as Cutoff

2012-01-27 Thread Jacob Keller
Dear Crystallographers, I cannot think why any of the various flavors of Rmerge/meas/pim should be used as a data cutoff and not simply I/sigma--can somebody make a good argument or point me to a good reference? My thinking is that signal:noise of >2 is definitely still signal, no matter what the

Re: [ccp4bb] Reasoning for Rmeas or Rpim as Cutoff

2012-01-27 Thread Jacob Keller
Clarification: I did not mean I/sigma of 2 per se, I just meant I/sigma is more directly a measure of signal than R values. JPK On Fri, Jan 27, 2012 at 11:47 AM, Jacob Keller wrote: > Dear Crystallographers, > > I cannot think why any of the various flavors of Rmerge/meas/pim > sh

Re: [ccp4bb] Reasoning for Rmeas or Rpim as Cutoff

2012-01-30 Thread Jacob Keller
o model, >> > and looked at the difference density for the ligand, using data cut at >> > 2.5, 2 and 1.5 Ang where the standard metrics strongly suggested there >> > was only data to 2.5 Ang. >> > >> > I have to say that the differences were tiny, well be

Re: [ccp4bb] Reasoning for Rmeas or Rpim as Cutoff

2012-01-30 Thread Jacob Keller
inal apo model, >> > and looked at the difference density for the ligand, using data cut at >> > 2.5, 2 and 1.5 Ang where the standard metrics strongly suggested there >> > was only data to 2.5 Ang. >> > >> > I have to say that the differences were tin

Re: [ccp4bb] Freezing crystal

2012-02-07 Thread Jacob Keller
One last thing--sometimes crystals can be frozen as is, particularly if you use mitegen mounts and get nearly all of the mother liquor off the crystals by dabbing the loop on the dry surface next to the drop several times. So simple it is always worth a try JPK On Tue, Feb 7, 2012 at 2:37 AM,

[ccp4bb] Invisible Reference on Pubmed?

2012-02-07 Thread Jacob Keller
Dear CCP4BB, this is perhaps my most egregious off-topic post, but can anyone explain why the following reference is not findable in PubMed? I can get it from the ACS website, but not on PubMed or elsewhere. The journal is on PubMed--is it perhaps because it's funded by ExxonMobil? Very strange...

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