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

2009-03-11 Thread Maksymilian Chruszcz
Dear All, Data for 3FTT are available at: http://www.csgid.org/csgid/cake/pages/diffraction_images Diffraction images for structures solved by CSGID will be available at this location. In case of any trouble with access to data please send e-mail to: supp...@csgid.org Best regards, Maks Chruszc

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

2009-03-11 Thread Konrad Hinsen
On Mar 7, 2009, at 14:51, Gerard Bricogne wrote: Thank you for your comments on this topic. I think, however, that no amount of format extension or sanity checking will ever replace the ultimate sanity of depositing the images themselves. This would eliminate the many Depositing the

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

2009-03-09 Thread Martyn Winn
I am not sure what is meant by "recent change in CCP4 default naming of mtz columns". The point of the LABIN mechanism is that mtz columns can have any user-defined labels. Yes there are conventions, but since "CCP4" consists of many different programs written by many different authors with many d

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

2009-03-07 Thread Gerard Bricogne
Dear Pete, Thank you for your comments on this topic. I think, however, that no amount of format extension or sanity checking will ever replace the ultimate sanity of depositing the images themselves. This would eliminate the many error-prone steps in the current deposition of "structure fact

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

2009-03-07 Thread Robbie Joosten
Dear All, Because I also re-refine the odd pdb entry, I get the same problems. I think it is annoying that these 'Gremlins' end up in the PDB. But in all fairness, the PDB is always very willing to solve obvious column substitutions and such (at least in my experience). Unfortunately, there are a

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

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