Hi, I have a question about individual b-factor refinement. I use optimize_rweight.inp to get the best rweight=0.02, and optimize_wa.inp to get the best...
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All, I have a situation where the cysteine in my active site is in two conformations. One conformation is modified by having an acetoacetyl group attached to...
Hi there, I'm a novice CNS/X-PLOR user and having a hard time to set up refinement for carbohydrates.. Does anyone have relevant experiences and if so could...
Dear CNS users, I am refining a complex structure with CNS, which contains a hetero compound. I can not find the topology file and parameter file for it in...
Dear CNS/XPLOR users, I released the first official version of "CueMol" (formerly called "Que"). CueMol is a molecular structure visualization program that...
Dear All, I'm using cns_solve_1.1 in my software. My final goal of using model_map.inp is to generate an electron density map in an unmodified scale (without...
Hi, everyone: I have a simple question about loading the electron density map. I have generated x-plor format map and try to load it into pymol. However, pymol...
Fellow Visualization Software Users: My #1 gripe with MacOS X Panther has been the lack of support for industry-standard stereo-3D graphics (in a window). So...
I am assisting to recruit a Quality Control Scientist for a biochemical company located in Torrance, California. COMPANY: They are an international,...
Hi, I would like to make the .mtf file from my protein sequence. I have an sequence.xml file that contains 128 aminoacides. I modified the generate_seq.inp...
Hi All, I am trying to solve a virus structure using molecular replacement. This virus has been solved before, none though in the same space group. Due to the...
Dear all The PRODRG2 program, which generates coordinates and topologies from scratch (output formats: various PDB files with/without hydrogens and CNS, ...
We are offering RapiData 2002, the fourth offering of our course Rapid Data Collection and Structure Solving at the NSLS: A Practical Course in Macromolecular...
Dear all, One of my crystals is suspected to be a perfect twin crystal. In the original crystallization condition, its space group is C2. After changing the...
Juergen, ... You need to apply the CISP patch residue (defined in protein-allhdg.top) as you build your mtf (using generate....inp). You can add the patch ...
Dear all, I got a question about refinement. My crystal data has the resolution 1.9A. When I performed a few round of refinement and model building, my R is...
Hi, I'm working on a NMR structure and would like to tell CNS to have a cis-bond for a non-proline residue (Cys). Can someone tell me how to do this? Couldn't...
Dear all, I am refining a crystal structure which diffract to 1.9Å. Since this crystal is very isomorphous with another crystal which diffract to 2.2A (Rfree...
Dear all, Further to my previous post (segmenation failed error), the problem was solved by compiling a new version of f2c. However, I noticed that the program...
Dear all: I have a question about refine.inp. After some refinement, my model has Rfree of 0.25, which is very good for my 2.2A resolution data. After locating...
Hi All, I'm trying to generate the .mtf and .pdb files for my tetramer protein structure using generate_easy input file. The job keeps crashing with an error...
Dear all, I have a question about refine.inp. I located three SO4 ions and one glycerol through Fo-Fc map. Then I manually build them into my model. In the CNS...
Dear all, I have a question about occupancy refinement. After a couple of refinement, my model has Rfree=0.25 with 2.2A data set. When I want to refine the ...
Hi all, I have a question about the inversion center. Let us say that you have a unit cell for a protein that contains an inversion center, and you are trying...
Dear Sirs, We are proud to announce that the next generation of the VEGA package for Windows is now available (http://www.ddl.unimi.it/vega/index.htm) with new...
Hi everyone Is there any soft pack freely available, that is able to calculate X-ray patterns (distances, perhaps?), from model structures? Best regards, León...
Dear all, I have a MAD 3 wavelength data set in P1 s.g. containing about 95000x3 relfections. When I am trying to merge these data sets I have the following...
Dear all: I have a question about water picking refinement. My crystal diffracted to 2.2A. After some refinement and one round of water picking, Rfree is...
