Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread K Singh
Dear Mike Even Knauer (though known for HPLCs) are up with the Bioline chromatography solutions. And cheaper than GE. With best regards Kris On Thu, Oct 13, 2011 at 6:48 AM, Paul Smith wrote: > Michael, > Unfortunately, I actually don't know who serves these machines apart from > GE. > Because yo

Re: [ccp4bb] Definition of B-factor (pedantry)

2011-10-13 Thread Ian Tickle
Yet Uaniso's are multiplied by 1 and stored as integers with no problem! -- Ian On Thu, Oct 13, 2011 at 1:44 AM, James Holton wrote: > I think the PDB decided to store "B" instead of "U" because unless the > B factor was > 80, there would always be a leading "0." in that > column, and that w

Re: [ccp4bb] REMARK REMARK 3 OVERALL ANISOTROPIC B VALUE.

2011-10-13 Thread Ian Tickle
Hi Stephen You just multiply the Uij values in the ANISOU record by 8pi^2/1. This begs the question why you want the Bij values in the first place (since the Bij's don't correspond to any physical parameter)? Note that TLS parameters are on the same scale as U, not B. Cheers -- Ian 2011/1

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Charles Allerston
Hi, Before coming to my current lab, I had used a Prime for a couple of years. Did the job, no complaints. Since being exposed to the Akta Express though, I would have to say that this is a great machine for purification of multiple constructs at the same(ish) time and I would really, really

Re: [ccp4bb] Ice rings... [maps and missing reflections]

2011-10-13 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 I am glad the structures that have been solved using the free-lunch-algorithm as implemented in shelxe did not know they were not allowed to be solved. Of course there is DM involved, as has been pointed out ;-) On 10/12/2011 10:12 PM, Edward A. Berry

Re: [ccp4bb] Monomers in COOT

2011-10-13 Thread Paul Emsley
On 13/10/11 04:25, Dr. STEPHEN SIN-YIN, CHUI wrote: > Dear All, > > For all monomers (3 letter) used in COOT, where can i find the full names of > the > whole library? Many thanks > In the console, coot tells you which file it has read in, you can read that file and look for _chem_comp.name 0.7

[ccp4bb] Postdoctoral position at ALBA Synchrotron

2011-10-13 Thread Jordi Juanhuix
Dear all, A Postdoctoral Position is available in the Macromolecular Crystallography beamline (BL13 – XALOC) at the Alba Synchrotron. About BL13-XALOC beamline and Alba synchrotron Alba is a 3rd generation, 3-GeV synchrotron facility close to Barcelona (Catalonia, Spain). It is currentl

[ccp4bb] CCP4-OIST workshop, 5-9 December.

2011-10-13 Thread Charles Ballard
Okinawa Institute of Technology/CCP4 School on Protein Crystallography Software This is just a reminder that the deadline for applications for the OIST/CCP4 school: From data processing to structure refinement and beyond, is October 25th. A full provisional program and the list of speakers is n

[ccp4bb] most off-topic post of the year

2011-10-13 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, I would like to draw your (at least the German speaking readers') attention to the link https://verein.ing-diba.de/sport/37083/waspo-08-gttingen where you can vote for my favourite sports club, Waspo 08 Goettingen. Ing-DiBa will donate 1000E

[ccp4bb] help me after several refmac

2011-10-13 Thread 王瑞
hello everyone: Excuse me, could anyone give me some suggestions? Afetr several cycles of refmac, it give me such a result: InitialFinal R factor0.2540 0.2531 R free0.3499 0.3500 Rms BondLeng

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Roger Rowlett
Possibility of twinning? A simple way to check this at this point is to turn on the twin option in refmac and examine the log file. Twinning can cause you to get stuck at high R values in unaccounted for. Roger Rowlett On Oct 13, 2011 7:14 AM, "王瑞" wrote: > hello everyone: > > Excuse me, cou

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear , - - how complete is your model compared to the sequence expected in the crystal? If it is not very complete, yet, your R-values might diverge - - Your RMS BondAngle is pretty high. Set the matrix weight manually to a lower number (0.1 or less)

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Eleanor Dodson
On 10/13/2011 12:14 PM, 王瑞 wrote: hello everyone: Excuse me, could anyone give me some suggestions? Afetr several cycles of refmac, it give me such a result: InitialFinal R factor0.2540 0.2531 R f

Re: [ccp4bb] change of origin for reflections or map

2011-10-13 Thread Boaz Shaanan
Hi Francois, As for point 2 in your list: There are crystallographers (those who deal with quasi-crystals, such as the recent Nobel laurate Dan Shechtman) who live, so to speak, outside the box that you're referring to. There is no periodicity in their quasi-crystals and even the unit cell i

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Yuri Pompeu
Echoing whats been said: 1- Are you sure your crystal really is in C 2 2 21? If so How good is your data (completeness, Rmerge, etc...) 2-Could have twinning? I recently just got done working on a structure that could be scaled in C 2 2 21 but turned out to really be an almost perfect P21 twin.

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Oganesyan, Vaheh
GE has a policy on Product Obsolescence, which, afaik, means that service contracts will not be issued to those instruments that were discontinued 7 years ago. Among instruments affected by this deadline are "AktaPrime INCL", "AktaPrime EXCL" and "AktaPrime COMPLETE". You have time to service th

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Mark J van Raaij
having experience with both, I find Akta and Biorad both do the job, with the Akta equipment giving a sturdier impression. Neither of them is cheap, and given similar price I would go for an Akta when buying new - however, if a significant price advantage exists, I would have no problem choosing

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Pete Meyer
Similar to Tim's suggestion, but your low resolution limit may be too low (check refmac's chart of R vs resolution to confirm this). Pete 王瑞 wrote: hello everyone: Excuse me, could anyone give me some suggestions? Afetr several cycles of refmac, it give me such a result:

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Kelly Daughtry
We utilize a local company and bundle almost all service contracts through them (Spectrofuge - RTP area, NC). Preventative maintenance and repairs are covered on ATKAs, centrifuges, scintillation counters and so on (pretty much all major equipment, minus x-rays of course). Being local, they schedul

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Ed Pozharski
On Wed, 2011-10-12 at 18:18 -0700, Paul Smith wrote: > and have heard some good things about Bio-rad Personally, my experience with Biorad was very positive. For instance, we had the switch valve motor burn out and they sent us the motor for $150 or so while they could have charged us full price

Re: [ccp4bb] Monomers in COOT

2011-10-13 Thread Ed Pozharski
On Thu, 2011-10-13 at 11:25 +0800, Dr. STEPHEN SIN-YIN, CHUI wrote: > Dear All, > > For all monomers (3 letter) used in COOT, where can i find the full names of > the > whole library? Many thanks > > stephen > Assuming that you have ccp4 configured, you can use this one-liner find $CCP4_LI

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread Xiaopeng Hu
Dear Yuri, Could you give out the details? Such as how you found the twins? 2-Could have twinning? I recently just got done working on a structure that could be scaled in C 2 2 21 but turned out to really be an almost perfect P21 twin. (of course in monoclinic there are certain conditions for tw

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Dima Klenchin
As a personal touch, I also find Biorad software much more intuitive. This discussion, of course, is similar to comparing car brands - experiences differ. What mystifies me is a need for a service maintenance contract at all. Has hardware become so much less reliable than in the past? Grante

Re: [ccp4bb] Monomers in COOT

2011-10-13 Thread Paul Emsley
On Thu, 2011-10-13 at 11:25 +0800, Dr. STEPHEN SIN-YIN, CHUI wrote: Dear All, For all monomers (3 letter) used in COOT, where can i find the full names of the whole library? Many thanks stephen Assuming that you have ccp4 configured, you can use this one-liner find $CCP4_LIB/data/monomers -

Re: [ccp4bb] Akta Prime / FPLC Options / Off Topic

2011-10-13 Thread Jon Schuermann
I have used and worked on both the Bio-Rad and Akta systems. It is really a matter of opinion, but they both get the job done. Exterior: The Akta systems look nice with metal exteriors while the Bio-Rads look a little cheap being plastic. Both are really heavy, though. Interior: Once you take

Re: [ccp4bb] help me after several refmac

2011-10-13 Thread 王瑞
After L-test,the result are follows: TWINNING ANALYSIS: First principles calculation of potential twinning operators using code by Andrey Lebedev: First principles calculation has found 0 potential twinning operators No twinning detected $TABLE: L test for twinning: $GRAPHS: cumulative distribu

[ccp4bb] Optimisation of weights

2011-10-13 Thread kavya
Dear users, Can the optimization of the X-ray weighing factor and B-factor (overall wt) as mentioned in the paper Acta Cryst. (2007). D63, 1274–1281 by Dr.Ian Tickel, be used for the refinement of the data sets beyond the resolution range mentioned in the paper: 1.33 - 2.55 Ang? Also the structur

Re: [ccp4bb] data processing problem with ice rings

2011-10-13 Thread Stefan Gerhardt
try a frozen xtal ... On Fri, 14 Oct 2011 13:12:12 +0800 ChenTiantian wrote: > Hi there, > I am processing a dataset which has bad ice rings (as you > can see in the > attach png file). > I tried both XDS and imosflm, and got similar results, it > seems that adding > " EXCLUDE_RESOLUTION_RANGE"

Re: [ccp4bb] data processing problem with ice rings

2011-10-13 Thread James Stroud
First of all, are you sure those are ice rings? They do not look typical. I think you might have salt crystals from dehydration *before* freezing. Otherwise, I think your freezing went well. Maybe try a humidity controlled environment when you freeze. Second, I'm not so sure the bad stats come