Re: [ccp4bb] metals disapear

2014-05-01 Thread Felix Frolow
Are these metals there in the beginning to experiment before radiation damage “destroy” them? Easy to check if X-ray fluorescence facility is installed on the beam line you are measuring. It is sensitive technique and we constantly use it in the beginning of every measurement. FF Dr Felix

Re: [ccp4bb] metals disapear

2014-05-01 Thread Andrew Leslie
Dear All, So there has been quite a bit of advice on minimising radiation damage, and on some of the effects of radiation damage, but unless I have missed it no-one has come up with a clear cut case where radiation damage actually resulted in the (complete ?) loss of a metal

Re: [ccp4bb] Pilatus and Strategy wrt Radiation Damage

2014-05-01 Thread Graeme Winter
Hi All, A major opportunity with Pilatus detectors is the chance to redistribute the dose in reciprocal space i.e. measure a lot more data, with less dose / frame, then decide in hindsight where you probably should have cut off the data set. It is certainly true that strategies such as 0.2 s/0.2

Re: [ccp4bb] metals disapear - sidetrack - helical scans

2014-05-01 Thread Andrew Leslie
I would just like to back up Ruslan's comments. We have certainly found helical scans to be very valuable at the ESRF and Diamond in minimising radiation damage particularly in cases there the crystal is elongated approximately along the rotation axis direction and where there is not full

Re: [ccp4bb] Pilatus and Strategy wrt Radiation Damage

2014-05-01 Thread Tim Gruene
Dear Graeme, at the ECM last year Arwen Pearson suggested an even more sophisticated method than the sum of runs. It was based on a set of random sums based on Hadamard-matrices and the subsequent 'deconvolution'. It sounded very promising to improve signal-to-noise and to turn your sentence you

Re: [ccp4bb] Pilatus and Strategy wrt Radiation Damage

2014-05-01 Thread Graeme Winter
Hi Tim, This sounds like fun - I was not at the ECM so did not hear about this. Would like to hear more 'bout it though if anyone has any pointers :o) That said, I would also suspect that the statistics would still be hard due to the low counts... Cheerio, Graeme On 1 May 2014 09:40, Tim

Re: [ccp4bb] Pilatus and Strategy wrt Radiation Damage

2014-05-01 Thread Christophe Wirth
Dear Jakob, There is also a paper from people at the SLS and which have participated in the development of the Pilatus detector. They tried to identify what is the best data collection strategy using single photon counting pixel detectors, also considering the crystal mosaicity. Here is the

Re: [ccp4bb] Pilatus and Strategy wrt Radiation Damage

2014-05-01 Thread Keller, Jacob
Perhaps the new concept of one “frame” for a crystal should be a complete 3D sampling of reciprocal space, and then averaging can be done after the fact to improve statistics. JPK From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Graeme Winter Sent: Thursday, May 01,

Re: [ccp4bb] metals disapear

2014-05-01 Thread Jrh
Dear Dean, I appreciate you might not be able to reveal further details but 'disappearing during data collection' sounds interesting as does 'metals' plural (are they expected to be close together?). Best wishes, John Prof John R Helliwell DSc On 30 Apr 2014, at 11:33, Dean Derbyshire

[ccp4bb] How to get a CIF configure for a designed ligand

2014-05-01 Thread Robert
Dear all, How can I get a cif configure for a new ligand. Right now, I want to use the phenix to refine a complex structure. But I found that I cannot get the ligand cif file from the CCP4 search. The ligand is dibenzothiophene. So do you have any idea to help me. Thanks very much for

Re: [ccp4bb] How to get a CIF configure for a designed ligand

2014-05-01 Thread Pavel Afonine
Hello Robert, since you are going to use Phenix tools for refinement (phenix.refine, to be precise), then 1) why don't you use Phenix utilities http://phenix-online.org/version_docs/1.9-1688/ to obtain a suitable ligand dictionary (CIF file) assuming that it is going to be more compatible with