Re: [ccp4bb] Heavy atom sites

2013-12-16 Thread Tim Gruene
Hello David, I would use the SAD target function of refmac5 for the anomalous occupancy. As of isomorphous occupancy and phasing power, I don't know. Best, Tim On 12/15/2013 10:29 PM, David Schuller wrote: I have some SIRAS data of a known structure. I want to get the isomorphous and

[ccp4bb] AW: [ccp4bb] Wrong Space Group?

2013-12-16 Thread Herman . Schreuder
Dear Bonsor, I fully second James suggestions but have a few additional comments: If you get a solution in P6522 with one molecule, you should get the same solution in P65 with 2 molecules. One of the crystallographic symmetry operators would then be non-crystallographic. The current version of

[ccp4bb] Postdoctoral positions in structural biology/ cryo-EM at OIST

2013-12-16 Thread Matthias Wolf
Dear structural biologists, there are two positions for postdoctoral researchers available with an emphasis on high-resolution cryo-EM at OIST (Okinawa Institute of Science and Technology Graduate University, Japan). We are a highly motivated young international team and benefit from an

[ccp4bb] AW: [ccp4bb] Phaser output problem

2013-12-16 Thread Herman . Schreuder
Looks like you need to search for more molecules. Best, Herman Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag von Amanda Blythe Gesendet: Montag, 16. Dezember 2013 11:46 An: CCP4BB@JISCMAIL.AC.UK Betreff: [ccp4bb] Phaser output problem I am trying to solve a structure by

Re: [ccp4bb] AW: [ccp4bb] Phaser output problem

2013-12-16 Thread Eleanor Dodson
Things to check - number of molecules to search for. You can use Matthewscoeff to get a suggestion - MOLREP does it autromatically . Space group - has Phaser chosen as best SG an alternative to that in your header? Eleanor On 16 December 2013 11:03, herman.schreu...@sanofi.com wrote: Looks

Re: [ccp4bb] Heavy atom sites

2013-12-16 Thread Eleanor Dodson
I would find the sites from the PHIC - you need to use CAD to add Fcalc PHIC and FOM to the original data with Fnative Fderiv DANOderiv etc I usually then use SCALEIT to scale native and derivative to Fcalc - then you know you are roughly on an absolute scale Then feed those sites into Phaser_EP

[ccp4bb] ACA 2014, Industrial Research from Young Scientists

2013-12-16 Thread George Lountos
The Industrial Special Interest Group and Young Scientists Special Interest Group of the American Crystallographic Association will be hosting a scientific session on Sunday, May 25, 2014 during the ACA Meeting in Albuquerque, New Mexico which will highlight research by young scientists

[ccp4bb] CAD

2013-12-16 Thread Ashu Kumar
Dear all, I am trying to use CAD to apply b-factor sharpening to my 3.7 A data. Following is the script which I am running. cad hklin1 test.mtz hklout test_out.mtz END-cad RESOLUTION OVERALL 40 3.7 scale file_number 1 1 -50 END END-cad test.mtz is the refmac output. The output fails to open

Re: [ccp4bb] CAD

2013-12-16 Thread Pete Meyer
Hi, It looks like you're missing your LABIN line. Pete Ashu Kumar wrote: Dear all, I am trying to use CAD to apply b-factor sharpening to my 3.7 A data. Following is the script which I am running. cad hklin1 test.mtz hklout test_out.mtz END-cad RESOLUTION OVERALL 40 3.7 scale file_number 1

Re: [ccp4bb] ccp4 v6.4.0 cannot extract mtz

2013-12-16 Thread Peter Keller
Dear Uli, On Mon, 2013-12-16 at 15:52 +, ulrich.goh...@mdc-berlin.de wrote: Dear colleagues, Trying to run the latest version of ccp4 (6.4.0), say Refmac, I get the following error when I fill in the file box for the data file: CCP4i encountered an error when trying to extract the

Re: [ccp4bb] MrBUMP not running after update

2013-12-16 Thread Ronan Keegan
Dear Jie, Thanks for spotting this problem. I've made a fix for MrBUMP that should address the problem. It will be included in the next CCP4 update which will go out tomorrow (Tuesday 17th of December) all being well. Best wishes, Ronan On 10/12/13 01:34, jie liu wrote: Dear All I just

Re: [ccp4bb] ccp4 v6.4.0 cannot extract mtz

2013-12-16 Thread Parthasarathy Sampathkumar
Yes Uli. I have the same issue, but not solve it yet :-( Partha On Mon, Dec 16, 2013 at 10:52 AM, ulrich.goh...@mdc-berlin.de ulrich.goh...@mdc-berlin.de wrote: Dear colleagues, Trying to run the latest version of ccp4 (6.4.0), say Refmac, I get the following error when I fill in the

Re: [ccp4bb] Heavy atom sites

2013-12-16 Thread Bosch, Juergen
Didn't mlphare use to print those values in the log file ? Jürgen On Dec 15, 2013, at 4:29 PM, David Schuller dj...@cornell.edumailto:dj...@cornell.edu wrote: I have some SIRAS data of a known structure. I want to get the isomorphous and anomalous occupancy and phasing power from my data.

[ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-16 Thread Xiao, Junyu
Dear all, sorry if this topic does not interest you. I wonder whether anyone has experience with freezing crystals grown in ~0.2 M Magnesium Formate. Garman and Mitchell suggested that A major anomaly is solution 44, 0.2 M magnesium formate, which requires 50% glycerol for cryoprotection in

Re: [ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-16 Thread Roger Rowlett
Junyu, I haven't tried it personally with this particular solution, but I have found that 30% glucose can pretty much cryoprotect any condition I have tried it with. If necessary, add cryoprotectant solution (mother liquor + 30% glucose) gradually to minimize osmotic shock and potential

Re: [ccp4bb] Cryo solution for crystals grown in magnesium formate

2013-12-16 Thread Nat Echols
On Mon, Dec 16, 2013 at 1:36 PM, Xiao, Junyu jx...@mail.ucsd.edu wrote: Dear all, sorry if this topic does not interest you. I wonder whether anyone has experience with freezing crystals grown in ~0.2 M Magnesium Formate. Garman and Mitchell suggested that A major anomaly is solution 44, 0.2

[ccp4bb] in vitro Tyr phosphorylation

2013-12-16 Thread Gloria Borgstahl
Does anyone know of a good way to phosphorylate the Tyr on a protein for structural studies? Is there a generic kinase that can be coexpressed or purified for phosphorylation? The pCMF Amber codon system is very expensive and Glu really doesn't mimic pTyr all that well. Any ideas/help would be

[ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-16 Thread Chang Qing
Dear all I just installed CCP4 6.4 on Ubuntu 12.1. The program can work. I found it just used 1 processor instead of 4( Intel i5) for data solving. Does anyone know how to config CPU so that all processors can be used. Thanks Chang

[ccp4bb] How to config CPU to run ccp4 with multi-processor

2013-12-16 Thread Chang Qing
Dear all I just installed CCP4 6.4 on Ubuntu 12.1. The program can work. I found it just used 1 processor instead of 4( Intel i5) for data solving. Does anyone know how to config CPU so that all processors can be used. Thanks Chang