Re: [ccp4bb] ccp4i / refmac issue

2009-03-06 Thread Jan Abendroth
Hi all, yes, re-running jobs was the issue. So, creating a new job did the trick. Thanks for all the various feedback! Jan On Mar 6, 2009, at 12:43 AM, Paul Fyfe wrote: Hi Jan, I had exactly the same problem. It happens (for me) when you try and re-run a job created for a previous version

Re: [ccp4bb] Checking for gremlins in deposited diffraction data

2009-03-06 Thread Pete Meyer
Well, either there haven't been any replies yet or my institution's email server is unhappy with me (if it's email problems, sorry if I'm duplicating other responses). > This instance leaves room for some concern about the verification of > deposited structure factors: what happened here is c

[ccp4bb] problem restraining angles formed between cysteine and a ligand

2009-03-06 Thread Melody Lin
Dear all, I am refining a structure that has a ligand which contains a thiol group and forms a disulfide with the cysteine. I created the cif file with the Dundee server for the ligand and modified the BME-cysteine link cif file to fit my ligand. I combined these two cif files and feed it to Refmac

Re: [ccp4bb] Checking for gremlins in deposited diffraction data (with plot)

2009-03-06 Thread Gerard Bricogne
Dear all, This time, with plot attached - and apologies. Gerard. -- On Fri, Mar 06, 2009 at 05:58:49PM +, Gerard Bricogne wrote: > Dear all, > > The newly-deposited structure 3ftt from the CSGID structural genomics > group has fields in its sf.cif

[ccp4bb] Checking for gremlins in deposited diffraction data

2009-03-06 Thread Gerard Bricogne
Dear all, The newly-deposited structure 3ftt from the CSGID structural genomics group has fields in its sf.cif file called F_meas_au and F_meas_sigma_au, but which clearly contain F_calc and ph_calc - at least, the F_meas_sigma_au field is uniformly distributed on [0,360] and the F_meas_au f

[ccp4bb] postdoctoral position in Germany

2009-03-06 Thread Palm
Dear All, In the group of Winfried Hinrichs a postdoctoral position/staff scientist is available in Greifswald/Germany for initially 3 years. The position involves research and teaching. Knowledge in German is not mandatory but might be helpful. You may test your skills with the official posting

[ccp4bb] SBGrid Computing School - May 5th-8th 2009

2009-03-06 Thread SBGrid Computing School
Hello, The 2008 "Quo Vadis Structural Biology?" Symposium was well received with over 250 participants. We are happy to announce that we decided to repeat the event in 2009, with a revised format. First, we relocated to the Countway Library - a smaller, more affordable venue in the very c

Re: [ccp4bb] ccp4i / refmac issue

2009-03-06 Thread Stein, ND (Norman)
Hi Jan Changes have been made to the Refmac interface in 6.1.1 which are not backwardly compatible. This means that if you try to rerun an old refmac job, it will give the error you see. The solution is to run a new refmac job and fill in the input fields from scratch. Norman Stein CCP4 -Or