Re: [ccp4bb] twin refinement

2010-03-03 Thread Randy Read
Hi, You don't say whether you've considered the possibility that the true symmetry is higher than P61, e.g. P6122. If there's higher symmetry consistent with your data, then either pointless or xtriage will tell you which space groups to consider for test refinements. Another good test (if

[ccp4bb] REMINDER: BEAMTIME ON THE ESRF Bio-SAXS BEAMLINE ID14-3

2010-03-03 Thread David FLOT
- REMINDER: BEAMTIME ON THE ESRF Bio-SAXS BEAMLINE ID14-3 The Bio-SAXS beamline at ID14-3 at the ESRF ( http://www.esrf.fr/UsersAndScience/Experiments/MX/About_our_beamlines/ID14-3 ) has now been in operation for over a year. Robotic sample

Re: [ccp4bb] _diffrn.detail in PDB sf.cif releases

2010-03-03 Thread Martyn Winn
I'll update the CCP4 version of the dictionary (ccp4/lib/data/cif_mm.dic). Thanks for the heads-up. As you say, the workaround meanwhile is to edit the .cif file to remove/change any offending lines. Martyn On Wed, 2010-03-03 at 11:24 +, Thomas Womack wrote: I notice that a fair number of

[ccp4bb] density in LLG maps for heavy atoms sit on xtal axes?

2010-03-03 Thread Francis E Reyes
Is this a cause for concern? FOM's are over 0.5 and Phasing Power is over 2.0. Thanks FR - Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA

[ccp4bb] Nvidia 3D vision + 1920x1080 Desktop Displays

2010-03-03 Thread Christian Rausch
Hello, is someone using Nvidia 3D vision + a compatible 1920x1080 23.5 Desktop Display e.g. ACER GD245HQ 120 Hz LCD display OR Alienware OptX AW2310 120 Hz LCD display? Is it running nicely with Linux + Nvidia's Linux driver? How is the stereo quality compared to Zalman's 3D-LCDs or the old

[ccp4bb] crystallization of highly-glycosylated protein complex-avoid phase separation

2010-03-03 Thread Jerry McCully
Dear ALL: Recently we've been trying hard to crystallize a highly glycosylated protein complex ( 30% percent of carbohydrate in the total 120KD molecular weight). IT is a high affinity protein complex. One component can be crystallized in high salt condition and the other can be

Re: [ccp4bb] Nvidia 3D vision + 1920x1080 Desktop Displays

2010-03-03 Thread Brick, Peter
A related question: Can one use the old Crystal Eyes glasses system with the new LCD displays? And if not why not? Peter B. -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Christian Rausch Sent: 03 March 2010 15:51 To: CCP4BB@JISCMAIL.AC.UK

Re: [ccp4bb] Nvidia 3D vision + 1920x1080 Desktop Displays

2010-03-03 Thread Sabuj Pattanayek
No, and it has nothing to do with the monitor. It's the sync signal from the nvidia emitter which isn't compatible with nuvision, crystaleyes, or edimensional goggles. On Wed, Mar 3, 2010 at 10:22 AM, Brick, Peter p.br...@imperial.ac.uk wrote: A related question: Can one use the old Crystal

Re: [ccp4bb] Nvidia 3D vision + 1920x1080 Desktop Displays

2010-03-03 Thread Greg Warren
I have Nvidia 3D vision running on the Samsung SyncMaster 2233. One note of caution, for the Quadra FX3800 if you are using dual monitors I haven't found a way to get TwinView to work with the Nvidia 195.30 beta linux driver. You can configure for 2 X-screens to drive the two screens as a

[ccp4bb] Trouble with P1 data

2010-03-03 Thread José Trincão
Dear all, we have a protein isolated from mouse liver which crystallized in P1. The amount of protein was very little so we could not get better crystals. The protein expressed in E.coli did not yield any usable crystals. We managed to collect data from 2 crystals after annealing at the

Re: [ccp4bb] crystallization of highly-glycosylated protein complex-avoid phase separation

2010-03-03 Thread Prince, D Bryan
Dear Jerry, First of all, it will be hard to reproduce the conditions with the glycosylated protein because by its nature, it is heterogeneous. One thing I would try with the glycosylated protein is a detergent screen, or if you don't have one, use a few NDSB's. Second, I would try setting up

[ccp4bb] Director, Institute for Structural Biology

2010-03-03 Thread Jason Rife
Director, Institute for Structural Biology, Virginia Commonwealth University (VCU). VCU seeks an outstanding investigator in the field of structural biology to direct the VCU Institute for Structural Biology and Drug Discovery (ISBDD), which was established in 1995 as the nidus of structural

[ccp4bb] UTP binding site and druggability

2010-03-03 Thread Eric Liu
Hi All, I have a question regarding developing inhibitor for UTP binding protein. Since UTP is a common nucleotide substrate for a lot of glycoenzymes similiar to ATP for kinases, developing potent inhibitor for UTP in vitro may not seem to be an impossible task, or at least it's technically

[ccp4bb] Question about modeling SAM into a protein structure

2010-03-03 Thread Yuan Cheng
Hi everyone, I am trying to model a S-adenosylmethionine (SAM) molecule into the active site of a protein using the SAH (exists in the crystal structure) as the template. What I have already tried but failed so far are 1)Pymol: I loaded the pdbs of SAM and protein-SAH into pymol and copy

[ccp4bb] homology modelling using sequence alignment

2010-03-03 Thread Brett, Thomas
Dear all: I am trying to create a homology model of a coiled-coil for use in molecular replacement. I have a template poly-ala coiled coil that I like to use, so that is fine. I want to thread my sequence onto the helix and am trying to find a server/easy program that will do this. I want to

Re: [ccp4bb] Question about modeling SAM into a protein structure

2010-03-03 Thread Eric Larson
Hi Yuan, LSQ within Coot works quite well for superimposing similar ligands. Are you sure you are selecting the appropriate chain IDs and residue numbers in the LSQ dialog box? It is a rigid body superposition though so it will only get you in the neighborhood (i.e. the adenine and sugar

Re: [ccp4bb] Deposition of a BUSTER refined structure

2010-03-03 Thread John Badger
I would echo Ethan on this metric being something of a relic and add a bit more data. Several years ago I tried to get a practical solution to the questions: - when is a refinement finished? - how to detect the correctable abnormalities (errors) in a structure so they can all be corrected

Re: [ccp4bb] Question about modeling SAM into a protein structure

2010-03-03 Thread Paul Emsley
Yuan Cheng wrote: I am trying to model a S-adenosylmethionine (SAM) molecule into the active site of a protein using the SAH (exists in the crystal structure) as the template. 2)Coot: I tried to superpose SAM to SAH in coot. Bot SSM superpose and LSQ superpose didn't work. when I did SSM

Re: [ccp4bb] homology modelling using sequence alignment

2010-03-03 Thread Sean Seaver
I am trying to create a homology model of a coiled-coil for use in molecular replacement. I have a template poly-ala coiled coil that I like to use, so that is fine. I want to thread my sequence onto the helix and am trying to find a server/easy program that will do this. As a starting point I

[ccp4bb] column labels for SIRAS/MIRAS

2010-03-03 Thread Yogesh Gupta
Hello, My aim is to calculate SIRAS/MIRAS phases using PHENIX. Which should be the correct column labels and associated Differences in the derivative data one should select to calculate SIRAS phases? I am supplying both native and derivative data and for the derivative data i am selecting F_HA,

Re: [ccp4bb] homology modelling using sequence alignment

2010-03-03 Thread Rotem Sertchook
Very easy way is the Swiss-Model server via the alignment mode Good luck Rotem On 4 Mar, 2010, at 0:59, Brett, Thomas wrote: Dear all: I am trying to create a homology model of a coiled-coil for use in molecular replacement. I have a template poly-ala coiled coil that I like to use, so

Re: [ccp4bb] Deposition of a BUSTER refined structure

2010-03-03 Thread Robbie Joosten
Dear Melanie, To obtain a reasonable error estimate of R-free you could try to refine your structure against different sets of reflections. You can force the R-free set to be the reflections flagged with 1 or 2, etc. instead of 0 (at least in Refmac) and refine to convergence again. You