Re: [ccp4bb] R: [ccp4bb] Heavy atom vs light atoms density

Dear Vito I looked at the examples of I3C in 3e3d, 3e3s and 3e3t and certainly the latter two show clear 2Fo-Fc for several I3Cs at a range of occupancies. So my mention of the different difference maps’ effectiveness does not apply. Hermann and Eleanor suggestions hopefully will explain your I3

Re: [ccp4bb] Unusual dataset with high Rmerge and extremely low b-factors?

Dear Michael The Rmerge in the strong intensity bin of 0.079 is untypically high it seems to me. Were the diffraction images underexposed? Best wishes John Emeritus Professor of Chemistry John R Helliwell DSc_Physics > On 3 Nov 2019, at 23:19, Michael Jarva wrote: > >  > Hi CCP4BB, > >

Re: [ccp4bb] tNCS incompatible with cell dimensions

Dear Kevin You could try reindexing into P1, then run Phaser and with its solution as input to Zanuda determine the space group. Best wishes, John Emeritus Professor of Chemistry John R Helliwell DSc_Physics > On 31 May 2019, at 21:09, Kevin Jude wrote: > > Hello community, I wonder if I

[ccp4bb] UK Open Research Data Task Force Final Report

Dear Colleagues The UK Open Research Data Task Force Final Report is here:- https://assets.publishing.service.gov.uk/government/uploads/system/uploads/attachment_data/file/775006/Realising-the-potential-ORDTF-July-2018.pdf This will be of general interest. As well as contributing to this report

Re: [ccp4bb] FW: [ccp4bb] old data - headers

Hello Harry I used SRS 7.2 and 9.6 at a wide variety of monochromatic wavelengths for resonant scattering (AD) studies. But I can imagine high intensity application PX measurements were made at those specific wavelengths which you mention. Greetings from Novosibirsk, John Emeritus Professor of

[ccp4bb] An overview of our crystallographic science

Dear Colleagues, I prepared this overview of our crystallographic science in Biosciences Reports at the invitation of the Biochemical Society, which I imagine you would be interested in:- http://www.bioscirep.org/content/37/4/BSR20170204 It is open access. All best wishes, John Emeritus Profes

Re: [ccp4bb] Confusion about space group nomenclature

e Sohnke what belongs to him, just as we expect > other scientists to give to Laue, Bragg and Ewald what we think belongs to > them? Maybe students would not be as refractory to the idea as might first > be thought. > > > With best wishes, > > Gerard. >

Re: [ccp4bb] Confusion about space group nomenclature

Dear George My student class would not find that IUCr dictionary definition helpful. What they do find helpful is to state that they cannot contain an inversion or a mirror. To honour Sohnke is one thing but is it really necessary as a label? You're from Huddersfield I am from Wakefield ie let'

Re: [ccp4bb] metals disapear

Dear Dean An example, albeit not a metal, can be found here:- http://journals.iucr.org/s/issues/2007/01/00/xh5011/xh5011.pdf Such specific damage has a long history:- http://www.sciencedirect.com/science/article/pii/0022024888903223 An X-ray sensitive metals centre is the Mn5Ca OEC of PS II and d

[ccp4bb] IUCr Diffraction Data Deposition Working Group

Dear Colleagues, We wish to let you know that the Triennial report for 2011 to 2014 on diffraction data deposition matters, prepared by the IUCr Diffraction Data Deposition Working Group (DDD WG) is now available at:- http://forums.iucr.org/viewtopic.php?f=21&t=343 Best wishes, John, Brian and

Re: [ccp4bb] twinning problem ?

Dear Jacob For a review of this topic see http://www.tandfonline.com/doi/full/10.1080/08893110310001643551#.UyCVLikgGc0 I also refer you to the more recent OUP IUCr book Chayen, Helliwell and Snell ie which includes these topics:- http://global.oup.com/academic/product/macromolecular-crystalli