[ccp4bb] Heavy atom sites?

2010-08-19 Thread Pu Gao
Hi all, I recently solved a structure using SAD or SIRAS successfully (refinement using native data). But I came across some questions about the heave atom (Hg) sites. SG : P212121. Cell: 61.000 137.700 142.170 90.00 90.00 90.00 (native and derivative are very similar). 1. I used shelxD f

Re: [ccp4bb] database-assisted data archive

2010-08-19 Thread Steve Androulakis
TARDIS and MyTARDIS (for public and private data respectively) is currently in production at the Australian Synchrotron and has just received funding to expand to working with all data being produced from all beamlines (not just macromolecular) - and also to all instruments at the Australian nuc

Re: [ccp4bb] atomic B factors

2010-08-19 Thread Tim Gruene
Hi Ray, that depends on how you run REFMAC5. Why don't you paste the skript (from the GUI, choose "Display & run" instead of just "Run" and a few lines from your PDB-file? Tim On Thu, Aug 19, 2010 at 10:07:04AM -0700, Ray Brown wrote: > Can anybody shed some light on why my atomic B factors all

Re: [ccp4bb] CONE built-in in pymol

2010-08-19 Thread Jason Vertrees
Hi Tim, CGO objects are sparsely documented in PyMOL. Aside from the old PyMOL Manual and the content on the wiki, there's not much else. The parameters for a CGO cone object in PyMOL are: (1) "CONE" the keyword (2-4) x, y, z position of the base of the cone (3-5) x, y, z position of the tip of

[ccp4bb] atomic B factors

2010-08-19 Thread Ray Brown
Can anybody shed some light on why my atomic B factors all end up as 2.00 after restrained refinement with REFMAC5? Is there a fix? Thanks. Ray email ray-br...@att.net

Re: [ccp4bb] database-assisted data archive

2010-08-19 Thread Georgios Pelios
Hi everyone Thanks for your emails. Apparently, there is a wide range of suggestions and ideas about what (and how) can be stored in a database with X-ray crystallography data. We would all like to be able to store all our research data in a database, with as little an effort as possible,

[ccp4bb] Postdoc position at Hauptman-Woodward Medical Research Institute, Buffalo, New York

2010-08-19 Thread Edward Snell
Applications are invited for a post-doctoral position in the Snell/Luft laboratory at the Hauptman-Woodward Medical Research Institute (HWI), Buffalo, NY. The position, funded by the Defense Threat Reduction Agency (DTRA), targets the oxidative stress pathway in the brain and lungs and involves

[ccp4bb] open job Proteros Biostructures

2010-08-19 Thread Krapp, Stephan
Dear All, on behalf of our Human Resources Department I would like to forward a posting for an open job in our Structural Biology team at Proteros. Please reply to the contact given below. Best regards, Stephan Krapp PROTEROS is a leading service provider for the solution of complex three-di

Re: [ccp4bb] Method to calculate the axis of an alpha helix

2010-08-19 Thread Frances C. Bernstein
Pete Artymiuk wrote: --- I have an old badly-written Fortran program (I wrote it for a Vax, but it still compiles and runs in g95 - isn't Fortran wonderful?) that takes Arnott & Dover's polar coordinates and converts them to a helix of any required length* in PDB (or Diamon

[ccp4bb] CONE built-in in pymol

2010-08-19 Thread Tim Gruene
Hello, according to the pymol wiki http://www.pymolwiki.org/index.php/Arrows, pymol > 1.1 has a CONE built-in. While the code of the API is quite nicely readable and I can guess the meanings of most of the parameters, I was wondering whether anyone could point me to documentation of that command

Re: [ccp4bb] Method to calculate the axis of an alpha helix

2010-08-19 Thread Peter Artymiuk
Sorry to come in on this so/ too late. One way of getting an arbitrarily long helix perfectly aligned along the Z axis is to use the polar coordinates of Arnott & Dover (1967) J. Mol.Biol 40:209-212 which are derived from fibre diffraction. As Eleanor says these can then be aligned with your he

[ccp4bb] Fw: SoluBL21T Competent E. coli

2010-08-19 Thread Simone Culurgioni
Hi, Has anybody tested the "SoluBL21T Competent E. coli " commercialized by Gelantis? Do they really work?..should I use necessarily the M9 medium?..is there any special trick? thank you --- Begin Message --- > Has anybody tested the "SoluBL21T Competent E. coli " commercialized by > Gelantis? >