[ccp4bb] Ohio Valley Crystallography and Biophysics Symposium

2007-10-19 Thread Artem Evdokimov
Dear Colleagues, We would like extend an invitation to you for the 3rd annual Ohio Valley Crystallography and Biophysics Symposium (now with more biophysics!), to be held this year at the University of Toledo, Ohio on Friday, November 9th. In addition to talks on macromolecular structure determ

[ccp4bb] Gerard Bunick )posted on behalf of Leif Hanson(

2007-10-19 Thread Artem Evdokimov
Dear Colleagues, It is with sorrow I report the passing of Gerard (Gerry) Bunick on September 19, 2007 in Oak Ridge, Tennessee after an 11 year struggle with cancer. In addition to other significant research, Gerry was one of the architects of the resurgence in neutron protein crystallography.

Re: [ccp4bb] problems with map ->-> refmac SAD function

2007-10-19 Thread Bryan W. Lepore
On Fri, 19 Oct 2007, Kay Diederichs wrote: Acta Cryst. (2004). D60, 2196-2201 Direct incorporation of experimental phase information in model refinement P. Skub?k, G. N. Murshudov and N. S. Pannu the refmac documentation(s) mention Rice, MLHL, etc., but i didn't see explicit mention of SAD - i

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Kay Diederichs
I'd try to 1) make sure your data reduction is optimal - try at least one other program, and not only your favourite one! 2) as this is SAD: use SHARP to get the best experimental phases, plus density modification for a map without model bias 3) incorporate the experimental phase information int

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Axel T. Brunger
Mark, The bulk solvent model in CNS 1.2 is now perfectly stable at low resolution. No need to fix the solvent parameters anymore. Axel Mark A. White wrote: Joe, 1) The bulk solvent models in CNS and REFMAC are not stable at low resolution. Fixing the bulk solvent B-factor can improve th

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread James Holton
Merge in the lower symmetry space group you mentioned and refine with a twinning operator. xtriage can tell you what the twinning operator is and phenix.refine can do the twinned refinement. In my experience, these kinds of stats almost always indicate an incorrect symmetry choice somewhere

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Mark A. White
Joe, 1) The bulk solvent models in CNS and REFMAC are not stable at low resolution. Fixing the bulk solvent B-factor can improve this behavior. 2) With low resolution data model-bias becomes a serious issue when working with a MR solution. I have found that DM (with or withou NCS) can improve l

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Eleanor Dodson
These problems are horrible! 1) I usually try to run refinement using the exptl phases as restraints. It is worth getting the best possible phases before you start - DM with 66% solvent should make a great improvement.. Then these cam be used as restraints for the refinement, and your FWT m

Re: [ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Juergen Bosch
Hi Joe, have you tried to process the data in different programs ? This can sometimes make a dramatic difference, being completely unbiased I would recommend XDS over Mosflm or HKL2000. Was your data carefully collected ? How many rejections, overlaps do you have ? Juergen -- Jürgen Bosch U

[ccp4bb] problems with map quality, refinement and R/Rfree

2007-10-19 Thread Joe Smith
Hi all, We have data sets for a protein-RNA complex at 3.2 A resolution. . The data belong to the space group I4122 and contains one molecule of Protein-RNA complex (300AA and 16nt; 66% solvent content) in the asym unit. We have managed to get phases using Se-SAD and the present model contains 60%

[ccp4bb] paper from mol microbiol

2007-10-19 Thread Ronnie Berntsson
Dear all, I'm looking for a pdf of the paper Atomic structure and specificity of bacterial periplasmic receptors for active transport and chemotaxis: variation of common themes Florante Quiocho, P Ledvina Mol Microbiol. 1996 Apr: 20(1)17-25 Our library only has electronic access from 1997 an

[ccp4bb] Reminder : SRS AP50 (April - December 2008) Open for Applications

2007-10-19 Thread Ellis, MJ (Mark)
> Dear SRS Users, > > Applications are now invited for beam-time in allocation period 50 (April - > December 2008) on PX station 10.1 at the SRS. The deadline for submission of > proposals is Thursday 1st November. > > Further details on how to apply for beamtime can be found here :- > http:/

Re: [ccp4bb] DM NCS averaging

2007-10-19 Thread Kevin Cowtan
User error I'm afraid. You are using the 'add domain' button in the GUI, you should be using the 'add operator' button instead. Kevin Bernhard Rupp wrote: Thanks to Pete and Juergen - seems that the GUI sticks the offending domain 1 - domain 2 - line in the script. Both the linux and