Re: [ccp4bb] cross-section view of (protein) molecules in pymol?

2009-03-13 Thread Ethan A Merritt
On Friday 13 March 2009, Jacob Wong wrote: > Dear all, > http://www.nature.com/nature/journal/v458/n7234/fig_tab/nature07819_F3.html > > Just came across this figure Fig. 3b) and would like to know what is the > general and easiest way to make things like this, as a "non-brainer". Thank > you, -Ja

[ccp4bb] Make Check None in refmac5 GUI

2009-03-13 Thread Alex J. Vecchio
Hi, I would like to override the "new ligand encountered" error message in refmac5 by using the "make check none" command but don't know how to do this in the ccp4i GUI. Does the command go into the .cif or .pdb? If so, what is the format/script? Any help is appreciated. Alex J. Vecchio Depar

[ccp4bb] Refinement of alternate confirmers

2009-03-13 Thread David Shultis
Questions, issues, rational decision making, and time saving tips while building, refining, and validating X-ray structures that have alternate confirmers. I am currently trying to build/refine a 1.2 A resolution structure using Coot and Refmac5. There is clear interpretable Fo-Fc difference densi

Re: [ccp4bb] ARP/WARP - Can not get environment variable for warpdoc

2009-03-13 Thread Victor Lamzin
Please make sure you source arpwarp_setup.csh (or .bash) after you source CCP4, this should cure the problem. Instructions on how to source arpwarp_setup are printed when you install ARP/wARP with the install.sh script. Best regards, Victor Sridhar Prasad wrote: I installed CPP4 version 6.1

[ccp4bb] cross-section view of (protein) molecules in pymol?

2009-03-13 Thread Jacob Wong
Dear all, http://www.nature.com/nature/journal/v458/n7234/fig_tab/nature07819_F3.html Just came across this figure Fig. 3b) and would like to know what is the general and easiest way to make things like this, as a "non-brainer". Thank you, -Jacob

[ccp4bb] ARP/WARP - Can not get environment variable for warpdoc

2009-03-13 Thread Sridhar Prasad
I installed CPP4 version 6.1.1 on a Linux laptop which is running ubuntu. Following which I also installed ARP/WARP 7.0.1 version.However, when I attempt to launch ARP/WARP using the CCP4I GUI interface, I get the following message Can not get environment variable for warpdoc. Could someone ple

Re: [ccp4bb] restraints for 4Fe4S in shelxl

2009-03-13 Thread Garib Murshudov
Dear George That is one of the things I would like to implement. I like the idea very much and it makes sense. You can dress up this with Bayesian stats and all that, but it is immaterial. Unfortunately time is always that is not available. I hope in the nearest future this option will be a

Re: [ccp4bb] Structural biology inside the cell

2009-03-13 Thread Narayanan Ramasubbu
ar...@xtals.org wrote: Hello, 1. As long as all proteins have seventy amino-acids or less and express in E. coli in mM concentrations - we're in business. 2. As for the question below - my favorite answer is 'It will take a week and ten million dollars in unmarked bills. We begin as soon as the

Re: [ccp4bb] Structural biology inside the cell

2009-03-13 Thread artem
Hello, 1. As long as all proteins have seventy amino-acids or less and express in E. coli in mM concentrations - we're in business. 2. As for the question below - my favorite answer is 'It will take a week and ten million dollars in unmarked bills. We begin as soon as the money arrives.'. Artem

[ccp4bb] Postdoc position available in Uppsala, Sweden

2009-03-13 Thread Yafei Huang
Structural and functional studies of a proton pump and membrane transporters A post-doc position is available in the membrane protein structural biology group at the Department of Molecular Biology/Swedish University of Agricultural Sciences (SLU). The aim of the research is to understand the

Re: [ccp4bb] restraints for 4Fe4S in shelxl

2009-03-13 Thread George M. Sheldrick
Dear Guenter, There is a very convenient option in SHELXL for cases like this where it is reasonable to assume that some distances are equal but one does not know how long they are: the SADI equal distance restraint. For an Fe4S4 cluster this might look like: SADI_FS4 0.02 Fe1 S2 Fe1 S3 Fe1 S4 F

[ccp4bb] very low factor of coordiantes

2009-03-13 Thread Jhon Thomas
Hi all I am refining an dataset of 2.9 A resolution. I am using TLS+restained refinemnet+ isotropic B factor and simple scaling. After reinement 10 cycle of refinemnt after geometry optimisation i found that b factor of the coordinates drastically goes down to 2.0 of att the atoms of the PDB. If i

Re: [ccp4bb] Structural biology inside the cell

2009-03-13 Thread Kay Diederichs
Mark J. van Raaij schrieb: ... And these wrong impressions are all too common, at least around here. As another example, more than once I have been asked by someone if they give me the sequence or name of a protein (even membrane proteins), how many days would it take us to provide them the cry

Re: [ccp4bb] Structural biology inside the cell

2009-03-13 Thread Mark J. van Raaij
Dear All, Just to clarify that I completely agree with the interest and relevance of the two papers discussed in the News & Views and with 99% of the News & Views article itself - it is just that readers from non- structural biology fields may get the wrong impression from the 2 "was" word