Re: [ccp4bb] extra high B factor

2007-04-29 Thread Juergen Bosch
Hi Jiamu, is the high B-value of your protein due to motions, which are not modeled appropiately ? Which program by the way are you using for refinement ? Then the TLSMD server might help you here. Monomer or multimer in the asu ? NCS used, if so checked that they actually follow NCS and you'

Re: [ccp4bb] problem with HKL2000 license

2007-04-29 Thread William Scott
Oddly, I have never had this problem with CCP4's data processing program ipmosflm. I reinstalled the same version of linux once in an attempt to cure a disk arbitration problem and ran into the same issue. You have to get the vender to send you a new file. yang li wrote: > Hi,All, > Now I a

Re: [ccp4bb] extra high B factor

2007-04-29 Thread Jiamu Du
I will try it soon. If it work, I will paste a sumary. Thanks On 4/30/07, Jacqueline Vitali <[EMAIL PROTECTED]> wrote: Hello, I think it is because the peptide does not have full occupancy. I do not know if it is OK to fix occupancy to 0.5 and do the refinement. That would bring temp factor

[ccp4bb] extra high B factor

2007-04-29 Thread Jiamu Du
Dear All: I am refining a protein-peptide complex struture at 2.6 angstrom resolution. The data was obtain from a co-crystal and the wilson B factor of the data is about 70. The affinity between protein and peptide is about 10E-7 to 10E-8 molar. Protein fragment of the structure has a common B fac

[ccp4bb] problem with HKL2000 license

2007-04-29 Thread yang li
Hi,All, Now I am installing HKL2000 and met a curious problem: The license cr_info was apllied before, the system is fc6 at that time. Before received the license, I reinstalled the system for some reason, now the system is fc4. the install files and anom.dat file was copied from other peopl

[ccp4bb] Superimposing maps from different crystal forms - solved

2007-04-29 Thread Andrew Robinson
Thank you all for your suggestions. Gerard - MAVE worked nicely ... once I remembered how to get data blocks out of O. A summary for the future: I wanted to superimpose electron density maps from two crystal forms of a protein; the apo protein (P43212) and a crystal into which substrate was soak

Re: [ccp4bb] search-and-replace

2007-04-29 Thread Shekeb Khan
Thank you for the replies. coot 0.3.1 gave me the option of mutating a pdb file to a semi_polyala (via mutate residue range, no map required) but the rotamers were changed for the conserved residues. Chainsaw worked beautifully, however, using the wildtype A.pdb and a hand-crafted sequence

Re: [ccp4bb] search-and-replace

2007-04-29 Thread Winn, MD (Martyn)
If I understand you correctly, the CCP4 program Chainsaw would do this. It uses an alignment file, which you could hand-craft to select mutate or conserve. Keyword "MODE MIXA" to select the truncate-to-beta option. HTH Martyn -Original Message- From: CCP4 bulletin board on behalf of [EM

Re: [ccp4bb] search-and-replace

2007-04-29 Thread Juergen Bosch
[EMAIL PROTECTED] wrote: Hello everyone, I have two pdb files for molecule A (A.pdb and A_polyala.pdb) from which I would like to make a hybrid file A_semi.pdb. A_semi.pdb will have some residues with full sidechains (so derived from A.pdb) and some residues with only a C-beta atom for a

[ccp4bb] Postdoctoral position in protein engineering

2007-04-29 Thread Olga . Mayans
POSTDOCTORAL POSITION in protein engineering for nano-material development This is an interdisciplinary project that aims at the design and production of tailor-made protein building blocks for the development of biomaterials. The candidate will be in charge of the molecular design, genetic manip