Thanks,
George Wisedchaisri
--
*Postdoctoral Research Position*
*Senior Fellow or Instructor Appointment Level*
*Structural Basis for Function and Pharmacology of Voltage Gated Sodium and
Calcium Channels*
*Laboratories of William A. Catterall and Ning Zheng*
*Department of Pharmacology
As Joel has suggested before, alphafold on an IDP would be interesting
and would seem like a zero-cost starting point - perhaps one you have
tried already.
Sent from ProtonMail mobile
Original Message
On 15 Aug 2021, 15:53, Scott Horowitz < scott.horow...@du.edu> wrot
The 71th annual meeting of the American Crystallographic Association Annual
Meeting will be held virtually from July 30-August 5, 2021.
A session on the Structural Biology of Infectious Diseases will be held on
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We invite scientists to submit abstracts for oral presentations i
:
The Lab for Synthetic Macromolecular Assemblies <http://lulab.rice.edu/>
(PI: George J. Lu) at Rice Bioengineering is recruiting a postdoc fellow
with expertise on *protein structure modeling and bioinformatics*. Wet
lab experience in molecular biology and biochemistry will be a
file for the ligand molecule and not sure how to add the
protein Cys residue S atom to the chiral center definitions so that REFMAC can
properly read the file. Any suggestions or directions would be appreciated.
Thanks,
George
Dear colleagues,
We have several openings for postdoctoral fellows. Please see the
advertisement below.
The Lab for Synthetic Macromolecular Assemblies <http://lulab.rice.edu/>
(PI: George J. Lu) at Rice Bioengineering has multiple openings for
postdoctoral fellow
This is precisely why SHELX always used the coordinates of the general
position (LATT+SYMM) to define the space group rather than a name or number.
George
On 22/07/20 14:15, Ian Tickle wrote:
Hi David
The problem is that the PDB incorrectly used the H lattice symbol
(without consulting any
I wanted to ask if anyone has a good reference or tutorial link for displaying
and working with cryo-EM map files in pymol.
Thanks,
George
To unsubscribe from the CCP4BB list, click the following link:
https
confidence, I would
need the .hkl and .ins files.
Best wishes, George
On 03.02.20 12:08, Barone, Matthias wrote:
Dear ccp4 community
Im having some problems solving a 0.73A structure. Spacegroup seems to
be correct, data are not twinned, 95.5% overall completeness, ISa
25.6. Outer shell CC1/2
Then you can follow the instructions for logwatch to add this new
/var/tmp/mdadm.log to the list of logs it looks at. (Or change the
above script to add the mdadm info to a log logwatch already looks at.)
If you have hardware RAID, the idea is the same, but
lternatively I could provide both
statically and dynamically linked versions. What do users think?
Best wishes, George
On 08.10.19 11:04, Peter Keller wrote:
HI Tim,
On Mon, 7 Oct 2019, Tim Gruene wrote:
Date: Mon, 07 Oct 2019 23:04:28 +0200
From: Tim Gruene
To: Peter Keller
Cc: CCP4BB@jiscma
eling each other. This is much less of a problem for
MAD or SiRAS, both of which could work for a bromine derivative. If you
collected Friedel opposites you may still be able to try SIRAS.
George
On 23.07.19 11:43, Eleanor Dodson wrote:
Well - there are lots of ways to proceed. It doesnt really m
. for sulphur-SAD phasing. Although shelxd
is still used it has not been changed for decades and needs to be
brought up to date. Anyone interested should contact me by email.
George Sheldrick
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry
University of Goettingen
Tammannstr. 4s
d when the program is run without data files. Note that the
previous version expires at the end of 2018.
Isabel and George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or +49-5
themselves highly parallel (and also distributed with CCP4).
George
On 11/23/2018 12:30 PM, Thomas, Jens wrote:
PHASER and SHELXE can take advantage of multiple CPUs, as can most of the
Molecular Replacement pipelines such as AMPLE and ARCIMBOLDO.
It does depend on whether all the CPUs have access
I correctly format the atom id (i.e. list of atoms in the
plane) after this line with the atoms so that REMFAC can properly recognize
them.
Thanks for your suggestions,
George
To unsubscribe from the CCP4BB list
A particularly useful command line option in SHELXT for such cases is
-L15 to try all trigonal and hexagonal space groups. SHELXT is included
in recent CCP4 distributions and is also available with documentation
from shelx.uni-goettingen.de
George
On 02.08.2018 15:53, Aaron Finke wrote:
Hi
as a punishment.
Best wishes, George
On 04.07.2018 20:30, Bernhard Rupp wrote:
I was just fascinated by the math: 800 x 3 = 2400, and given a
work year of 1600 hrs this makes for 1.5 papers per hr to review…
I don’t remember a reference to anyone specific - YS had only about
2000 papers –
so
n, all the fake Chinese structures in Acta E cited
SHELX for their refinement.
Best wishes, George
On 04.07.2018 13:54, Bernhard Rupp wrote:
Yes, there is a problem in general with these ‘get rich quick with
user data’
facebookoid sites. Publon seems to be another one and I had what can
their approach. I am not an Apple fan either - I use a
more reasonably priced native Linux laptop - but have to give Apple
credit for innovation.
George
On 07/01/2018 06:57 PM, Patrick Loll wrote:
I think what we should do is not publish in journal families where
the profit is above 10 per
For small molecules, programs such as SHELXT move the structure to be as
near as possible to the center of the unit-cell, not the origin. Failure
to do so may cause a 'checkCIF alert'.
George
On 06/21/2018 09:34 PM, John Berrisford wrote:
From a PDB deposition point of view, I e
. The resulting executables also tend to be faster than when
Python is used, even when it is used to call routines written in C++.
George
On 06.06.2018 20:54, Robbie Joosten wrote:
Right you are Kay. It would be very weird to start developing things
on Python 2.7 right now. Its days are
de in future. The shelx homepage
moved to shelx.uni-goettingen.de over a year ago and was not affected.
Best wishes, George
On 10.05.2018 12:17, Charles Ballard wrote:
Dear All
This is out, and contains a fix to the nasty truncate bug detailed earlier (hat
tip to GPL), it is therefore
recomm
publish it in Acta E.).
Best wishes, George
On 20.04.2018 15:30, Rafal Dolot wrote:
Dear CCP4BB,
I've recently collected data for 11mer build of DNA (9xG, 2xT). XDS,
and DIALS gave me similar solution - SG: I2(1)2(1)2(1) or I222, with
cell dimension 20.65, 22.96, 43.37, 90, 90, 90, wh
n its last legs and is subject to power
outages caused by building work.
*Please also note my new email address gsheldr (at) uni-goettingen.de !*
George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-
continuation lines (see the documentation on the shelx homepage).
Best wishes, George
On 11/02/2017 03:34 PM, Abhishek Anan wrote:
Dear all,
I am trying to shelxl module from within coot after adding a few
waters but get the following error. Is there a work around?
** INPUT INSTRUCTION HH1A
erion than a weighted or unweighted R2 (i.e. based
on intensities).
Best wishes, George
On 10/16/2017 05:02 PM, James Holton wrote:
If you suspect that weak data (such as all the spot-free hkls beyond
your anisotropic resoluiton limits) are driving up your Rwork/Rfree,
then a good sanity
Over 50 years ago, a Toepler pump that I had glass-blown myself
developed a crack that caused several kilos of mercury to hit tha
ceiling and give me a shower. Fortunately I did not then know how
poisonous it was and suffered no ill-effects
George
On 12.09.2017 19:46, James Holton wrote
l of their pipelines to take advantage of the new tracing features
such as -Q, -B3 and -a (without a number) that are a significant
improvement at lower resolution. See 'recent changes' on the shelx
homepage for details.
Best wishes, George
On 08/28/2017 03:40 PM, Carlos CONTRER
Dear Graeme,
The WIGL instruction in SHELXL does exactly that, and has some useful
options.
http://shelx.uni-ac.gwdg.de/SHELX/shelxl_html.php#WIGL
Best wishes, George
On 08/17/2017 05:17 PM, Graeme Winter wrote:
Dear All,
Is there a protocol out there to gently perturb atomic positions so
extra command line parameters, please
read /recent changes/ before trying it.
George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or +49-5594-227312
questions about the other shelx
programs to me. The 32-bit Linux versions are no
longer supported, but 32-bit Windows versions are still provided except
for pdb2ins.
George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, G
PHASER and other modern programs.
George
On 05/08/2017 01:19 PM, Eleanor Dodson wrote:
I cant say anything about Windowssystems - jobs are MEANT to run on
either.
But re Intensities - you will have intensities in an mtz file
somewhere - all data processing outputs both amplitudes and
phases, but
this is not true of SIR and RIP, However using the anomalous signal as
well (RIPAS) helps, similar to SIRAS.
Best wishes, George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or
27; you will
also find a useful account of RIP phasing by Max Nanao from last year's
ACA Meeting.
Best wishes, George
On 04/28/2017 09:16 PM, Murpholino Peligro wrote:
That's more like a tutorial for XDS :P (thanks though)
The problems:
1) It uses autorickshaw (which is a black box
shelx.uni-goettingen.de
Best wishes, George
On 02/21/2017 07:13 PM, Paul Paukstelis wrote:
We've been working on a high resolution (1.0 A) DNA structure that has
several coordinated magnesium ions that have complete octahedral
geometry via water or phosphate oxygens but are clearly in mul
lt to make
parallel because you have to know what you have already traced.
The talk I gave at the 2016 Computing School in Freudenstadt on the
subject may be downloaded from the SHELX homepage shelx.uni-goettingen.de
Best wishes, George
On 09.02.2017 22:08, Kay Diederichs wrote:
Hi Bernhar
Luebben's PDB2INS.
Best wishes, George
On 01/24/2017 11:09 PM, Francis Reyes wrote:
Hi all
I'm trying to refine a structure with a tyrosine sitting on a special position
, or maybe it's some disorder.. or Suggestions?
https://i.imgsafe.org/7cfbf83a38.jpg
Using just FLAT, CHIV
It seems that I uploaded the wrong 64bit Linux version of shelxe on Dec,
3rd. I have now replaced it with the correct version 2016-3.
The versions on shelx.uni-goettingen.de for other operating systems
should already be correct. Apologies, George
On 01/03/2017 03:28 PM, Tim Gruene wrote
ch"
resolution-extended data.
Best wishes, George Sheldrick
On 28.12.2016 11:43, 张士军 wrote:
Dear Kay
You mean after convert .phs to .mtz ,use the .mtz file refine the initial
structure model? By the way , what's the difference between this density map
with the density map modifi
wishes, George
CC Anna
On 10/26/2016 05:12 PM, Kay Diederichs wrote:
Hi Phil,
the error message occurs because your glibc is too old for this binary. The
glibc cannot easily be updated, it is tied to the distribution, in your case
RHEL6. A newer kernel does not change this, nor would an update
an be generated automatically and no changes are
needed to run SHELXL.
George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
and simply compile for the other
platforms.
George
On 10/14/2016 06:43 PM, Harry Powell wrote:
Hi
On this point, I have (for many years) built my Windows executables on
a Mac with a cross-compiler; it is possible to install MinGW on a
Windows box and have gcc, g++, gfortran available. If you
I would suggest biopython.
http://combichem.blogspot.com/2013/08/aligning-pdb-structures-with-biopython.html
On Tue, May 26, 2015 at 10:25 AM, Dimitry Rodionov
wrote:
> Dear Vijay,
>
> Your problem sounds like a job for LigAlign:
> http://www.pymolwiki.org/index.php/LigAlign
>
> Regards,
> Dm
your colleagues to try it--I did even though
I was sure I didn't want to learn Latex. I use it in Linux,
where you do one of those configure-make-install-from-source-
code installs. Here is the online info for using it on a mac:
http://wiki.lyx.org/Mac/Mac
George Reeke
On Mon, 2015-05-18 at
Isn't the only criteria for EDS that calculated R (by EDS) is +/- 5% of
reported R?
On Thu, Apr 23, 2015 at 12:35 PM, Misbah ud Din Ahmad wrote:
> Dear Gert,
> I just did that and I wonder how these structures end there !!!
>
> @ Sabine: I was talking about Ramachandran outliers. I had learnt th
wo or three copies in the asymmetric unit.
Best wishes, George
On 04/22/2015 06:56 AM, Dale Tronrud wrote:
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
We are having a problem with AMPLE and hope someone can help.
The protein is about 70 amino acids long and we suspect it forms a
c
Dear Tom,
Please go to the SHELX homepage (Google knows where that is) and
'register'. You will then immediately
receive an email with downloading instructions (free for academic use).
Sometimes this email lands in the
trash folder.
Best wishes, George
On 04/18/2015 11:40 AM
that
the crystal is uniformly bathed in the beam, which is unlikely to be the
case with highly focussed beams. Why don't you use the PSI PRIGO
goniometer to scan about several axes?!
Best wishes, George
On 03.03.2015 17:35, Finke Aaron (PSI) wrote:
Dear comrades,
This is slightly off-
concentration (solubility) of the ligand is not high enough.
You need a ligand solubility (concentration) approximately 10xKd +[protein]
Kd = dissociate constant of protein-ligand complex
[protein]= Total protein concentration added in solution
George
-Original Message-
From: CCP4
Dear George and Patrick,
It is particularly tricky to do such a search for SHELX because there
are different ways of referencing it for refinement (SHELX, SHELX-76,
SHELXL, SHELXL-97, SHELXL-2014 etc.) and there are other ways of using
SHELX, in particular SHELXD for finding the heavy atom
I did the same search as above (Patrick).
I am confused how with SHELX you can get 320 (when using SOFTWARE) and then
when using TEXT only 130.
I get the same no's.
If the word SHELX exists as follows
SOFTWARE USED: SHELX
the same "word" (SHELX) will be picked up when we do a text search as wel
Immediately after the DGK Meeting in Goettingen, there will be an "IRTG
Methods Course
on Macromolecular Applications of SHELX" there on the afternoon of
Thursday March 19th.
See: http://shelx.uni-ac.gwdg.de/SHELX/workshops.php for details.
George
--
Prof. George M. Sheldric
I would be interested
to hear which important 'merging statistics' are output by Phenix but
not SADABS+XPREP.
Best wishes, George
On 01/06/2015 01:41 AM, Georg Mlynek wrote:
Dear George and Phil, thanks a lot for the fast answers. Things are
unfortunately a bit more complicated and the usu
you need further help you may
contact me directly.
Best wishes, George
On 01/05/2015 06:07 PM, Georg Mlynek wrote:
Dear all, I have collected 2 datasets (space group P1, resolution 1.4) on a
bruker machine using Proteum2 v2014.9-0 software. I integrated both datasets
with SAINT and would
etter) maximum
likelihood criteria for use with I rather than F?
Best wishes, George
On 12/02/2014 10:26 PM, Randy Read wrote:
> Dear Mohamed,
>
> At the moment, a lot of programs require amplitudes, but I believe that they
> should all eventually be updated to use intensities. In f
probably too small.
Best wishes, George
>
> The dictionaries I sent have values that are obtained from an analysis of
> small
> molecule crystal structures in the CSD (by "hand" with conquest). For
> instance
> the Fe-Scluster-Fe angle has a mean of 73.4 degree with a s
being, and secondly SHELXL and other programs check them for
internal consistency.
Best wishes, George
On 10/03/2014 07:58 PM, Ian Tickle wrote:
(a) The IUCr has, in its wisdom, decided to use the */Hall space
group symbols/* to settle the matter. See International Table
p symmetry unambiguously, in conventional settings
or otherwise. Ian's argument that there could be too much to type in for
cubic space groups is irrelevant, because the list is always generated
by a program (e.g. XPREP or its clones).
George
On 10/03/2014 05:13 PM, Ian Tickle wrote:
Hi
shelxl would be
welcome, it is clearly inadequate. Since shelxl can now input partial
structure factors using a/.fab/ file, this might be a good way of
testing other solvent models.
Best wishes, George
On 10/02/2014 09:07 PM, Alastair Fyfe wrote:
I would be grateful for any advice on how to
have counted correctly).
George
On 10/02/2014 11:50 AM, Frank von Delft wrote:
I second that! The default should be symmetry based... cells stretch
and shrink, but symmetry is harder to change. (i.e. from crystal to
crystal.)
(I thought all CCP4 programs have supported this for ages.)
On
ged" (as a processing option under "Integration").
Then you can run AnoDe by:
anode name
which produces a file that Coot can display as a map plus a lot of
useful information about the anomalous density.
George
On 08/29/2014 08:43 PM, Alexander Aleshin wrote:
Could anyone r
Dear Kristof,
Have you tried to solve it with the new SHELXT? You can force it to
consider only chiral (Sohnke) space groups by putting -c on the command
line.
Best wishes, George
On 13.08.2014 11:00, Kristof Van Hecke wrote:
Dear,
I’m struggling with the following (small molecule
Thanks to the mailing list I came across this:
http://www.ncbi.nlm.nih.gov/pubmed/24167157
The C code to compute is available on the link mentioned in the paper.
Best wishes,
George
On Wed, Aug 13, 2014 at 8:01 AM, Eugene Krissinel <
eugene.krissi...@stfc.ac.uk> wrote:
> It is probab
Best wishes, George
On 07/23/2014 05:20 PM, Frances C. Bernstein wrote:
I agree that it would be excellent to be able to associate
alternate conformations (beyond the individual residue) but
when we defined the "PDB" format we had an 80-column limitation
per atom and so only one column
Hi,
Has anyone tried the tutorial on the CCP4 website for AMoRe?
http://www.ccp4.ac.uk/examples/tutorial/html/mr-tutorial-amore.html
I am trying to learn how to use the package in CCP4 and it fails and I am
wondering if the tutorial has become outdated?
Thank you,
George
I think that 'observed' goes back to whether it was possible to see a
reflection (and estimate its intensity by eye) on the photographic FILM.
In small molecule crystallography it is usually understood to mean
F>4sigma(F) (or I>2sigma(I)).
George
On 07/15/2014 07:02 PM,
ot, or use Buccaneer to do this automatically.
shelxe does however currently require native data to relatively high
resolution (at least 3A and better 2A).
Best wishes, George
On 06/20/2014 05:54 PM, Roberto Valverde wrote:
Hi CCP4BB,
First time posting here, greetings!
I have two questions:
Que
calculated scattering factor for an isolated ion in the gas phase is
not really appropriate for the environement of an ion in the crystal
anyway.
George
On 06/20/2014 07:18 AM, Pavel Afonine wrote:
Hi Bernhard,
phenix.refine makes use of charge if specified in PDB file (rightmost
column
40 AM, George Devaniranjan <
devaniran...@gmail.com> wrote:
> Hi,
>
> I was looking at the Kleywegt et al paper from 2004 'The Uppsala Electron
> Density Sever'
>
> and I was trying to follow the steps outlined in the paper (section 3)
> 'Generating the maps'
no longer supported.
Could someone suggest an alternative I could use?
I know this is not strictly a CCP4 question so I apologize for taking
advantage of the mailing list.
Thank you,
George
Thank you Gerard for your suggestion.
I will look into the paper you suggested and MAPMAN too.
I am "idealizing" fragments of PDB and while this would not agree when
compared with the well refined structure, my goal really is seeing if
these "ideal" fragments can still be identifiable when I lo
On Tue, Jun 10, 2014 at 8:04 PM, Ethan A Merritt
wrote:
> On Tuesday, 10 June, 2014 19:13:57 George Devaniranjan wrote:
> > Thank you Ian.
> > To clarify, I actually want to compare the new PDB file to the old MTZ
> > file to see how well the residues fit. This is why I ment
This means you have to supply exactly the same
>> complete PDB file that you used to run the refinement job.
>>
>> Cheers
>>
>> -- Ian
>>
>>
>> On 10 June 2014 19:52, George Devaniranjan
>> wrote:
>>
>>> HI,
>>>
>>>
without inserting the
extracted fragment back into the rest of the PDB (the unmodified part)?
I am reluctant to do that since I have many such fragments I have extracted
and modified and wish to compare with the native.
Thank you,
George
the result is a map and not a MTZ file
(the format I need for the next step SFCheck)
I tried using NCSMask but it did not work out.
Could someone suggest where I am going wrong in trying to calculate R for a
small part of the protein?
Thank you,
George
Dear Alastair,
As you point out, SHELXL allows atom names, RESIdue numbers and PARTs
(=Altlocs) to be used in any combination. The only rule is that no two
non-hydrogen atoms may have the same settings for all three. Other
refinement programs may be more restrictive.
Best wishes, George
In my program documentation I usually call these 65 the Sohnke space
groups, as defined by the IUCr:
http://reference.iucr.org/dictionary/Sohnke_groups
George
On 05/02/2014 02:35 PM, Jim Pflugrath wrote:
After all this discussion, I think that Bernhard can now lay the claim
that these 65
binding site and get accurate refined occupancies.
George
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Monica
Mittal
Sent: Friday, April 18, 2014 1:04 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] ligand occupancy
Dear all
I have a protein which is dimer having
onger positive
peaks, other reasons in the case of SAD are the missing reflections in
centrosymmetric projections and possible incomplete coverage of Friedel
pairs.
Best wishes, George
On 04/02/2014 04:16 AM, Chen Zhao wrote:
By the way, I have another question related to the number of sites. I
&sa=X&scisig=AAGBfm13yuMgR9JJ3LvihnDJIoFFejNTrg&oi=scholarr&ei=Zzs3U__QEYKw7AaL4IDYAw&ved=0CCoQgAMoADAA>'
by Karney.
George
On 03/29/2014 10:22 PM, Edward Berry wrote:
Thanks, Ian!
I agree it may have to do with being used to computer graphics, where
x,y,z are fixed and the coordinates
using frames significantly wider
than the reflections, they also have a higher background noise level.
This applies equally for small molecules and macromolecules, though for
a strongly diffracting small molecule a higher background can be
tolerated.
George
On 03/25/2014 09:55 AM, Tim Gruene wrote
What is the mean B-factor of atoms that making interactions with each metal
ion?
Use those means values as B-factors for each Mg2+ ion respectively.
Adjust manually the occupancies, in order the B-factors for each Mg2+ to
stay after refinement close to the above values.
George
From
Rotate chi2 bond (CB-CG) and have two alternative conformations for the His.
Add two water molecules (50% occupancy) each making a H-bond with the NE2
atoms (alternative 1 and 2) of the His.
George
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of SD Y
Sent
Abbas Ourmazd who is physics professor at Milwaukee has asked me to post
this job advert on CCP4bb:
http://jobs.sciencecareers.org/job/325225/assistant-or-associate-professor-in-biophysics/
George
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr
de
into a wiki.
George
On 02/14/2014 09:15 AM, Frank von Delft wrote:
Seems it's worth thinking about this as an experiment that has
actually been done: BB and wiki have been available in parallel for
many years now; so where has all the activity happened, where do
people go for informa
It would be so nice to have a 'sister CCP' for questions aboud wet-lab
problems that have nothing to do with CCP4 or crystallographic computing,
The is clearly a big need for it, and those of us who try to keep out of
wet-labs would not have to wade though it all.
George
On 02/12/
from Young
ScientistsOrganizers: George Lountos, Pete Wood An industrial environment can
provide invaluable research and career experience for students and other young
scientists. At the same time a short or long term research placement can
provide an industrial partner with the opportunity to
fluorescence needs very low concentration of protein (nM to microM)
george
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Acoot
Brett
Sent: Monday, January 13, 2014 3:09 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Assays for protein-ligand interaction?
FRET， CD
y atom location for experimental phasing) I was
able to achieve a 27 times speedup on a 32 core machine.
However for my other openmp programs the gain was much more modest. For
some of them there is little advantage in using more
than about 4 cores, primarily because of Amdahl's law.
Georg
Dear Chang,
As far as I know, most CCP4 programs are single-CPU and would need
extensive changes to make them patallel. Examples of
multiple-CPU programs are XDS, SHELXD, SHELXL and (in part) PHASER.
Best wishes, George
On 12/17/2013 06:51 AM, Chang Qing wrote:
Dear all
I just installed
from Young
ScientistsOrganizers: George Lountos, Pete Wood An industrial environment can
provide invaluable research and career experience for students and other young
scientists. At the same time a short or long term research placement can
provide an industrial partner with the opportunity to
from Young ScientistsOrganizers: George
Lountos, Pete Wood An industrial environment can provide invaluable research
and career experience for students and other young scientists. At the same time
a short or long term research placement can provide an industrial partner with
the opportunity to
porated it
will probably be disordered.
Best wishes, George
On 11/21/2013 07:29 AM, LISA wrote:
> Dear All,
>
> I am running autosharp with a single wavelength data soked with Ta6Br12.
> This data collected at the wavelength of 1.254A. I told the autosharp
> the f' -20 and
this gives excellent maps!
Best wishes, George
*
On 11/16/2013 11:16 AM, Eleanor Dodson wrote:
It is easy enough if you still ant to do it.
I would feed both into f2mtz separately to make a mysadIplus.mtz and a
mysadImin.mtz
then use CAD to combine and change the default labels to something like
homepage (Google knows where it is).
George
On 11/14/2013 10:09 PM, Yarrow Madrona wrote:
I'm sorry,
I have not used shelx before and didn't realize in my last post that the
anamolous data is kept separate. I am planning on converting both the
mysad.phs and mysad.pha to mtz files
a(I). This is
actually quite useful, if the first of these is appreciably larger than
the second - say 10% and 3% - then the data must be weak.
Best wishes, George
On 11/14/2013 12:27 PM, Mark J van Raaij wrote:
> It used to be common to only include reflections for which I > x si
ather than canceling.
4. You have severe radiation damage and only the first (peak) dataset is
usable.
Best wishes, George
On 08/20/2013 11:05 PM, Yafang Chen wrote:
Hi All,
I have three datasets of SeMet-incorporated protein at peak, infl and
high wavelength respectively. SAD with peak da
committee had changed many of the names.
George
meantime the COMCIFS committee of the IUCr had changed many of the names.
On 08/07/2013 10:02 PM, Nat Echols wrote:
On Wed, Aug 7, 2013 at 12:54 PM, James Stroud <mailto:xtald...@gmail.com>> wrote:
All that needs to happen is that the
Dear Peter,
i am planning to produce a new pdb2ins containing several improvements,
but until this is ready please continue to use the old shelxpro.
Best wishes, George
On 17.06.2013 16:57, Peter Moody wrote:
At the risk of (more) people pointing at me and laughing...
I used to use
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