Re: [ccp4bb] using CC1/2 to define resolution limit in Xscale

The ideas was to cut all datasets at say 30% CC1/2 to see how they differ in resolution I/sigI etc. for that given CC1/2 … From: Eleanor Dodson Date: Friday, 27. October 2017 at 23:12 To: "Schulz, Eike-Christian" Cc: "CCP4BB@JISCMAIL.AC.UK"

Re: [ccp4bb] using CC1/2 to define resolution limit in Xscale

Do you mean the CC1/2 for the 15 merged data sets? Doesnt AIMLESS give you this - treat each one as a seperate run, and you get the stats for each run, as well as the overall result. Then you can check where CC1/2 reaches your chosen limit..\ Eleanor PS - not sure if it is an absolute criteria

[ccp4bb] using CC1/2 to define resolution limit in Xscale

Dear all, I would like to compare > 15 datasets and would like to use a common CC1/2 value as an objective criterion to determine the resolution cut-off. All data were integrated in XDS. Is there a convenient way to apply this in XSCALE or in any of its alternatives? With best regards, Eike

[ccp4bb] Two openings for postdoctoral fellows at Berkeley National Lab

We are looking for two postdoctoral fellows to work on methods development for time resolved structural and spectroscopic studies on enzymes using X-rays, especially XFELs. The fellows will work in the Kern/Yachandra/Yano group (http://www2.lbl.gov/vkyachan/ and

Re: [ccp4bb] mtz2hkl for shelx

Dear Abhishek, this is only a warning. Your file aj83.hkl has been created, and you can use it. If you would like me to look into it, you could send me the mtz-file for taking a look. Best regards, Tim On Friday, October 27, 2017 4:31:02 PM CEST Abhishek Anan wrote: > Dear all, > > I am

[ccp4bb] mtz2hkl for shelx

Dear all, I am trying to convert mtz file processed using DIALS to hkl format for input into shelxL but I get the following warning about missing reflections. $ mtz2hkl aj83.mtz *** WARNING *** WARNING *** WARNING *** WARNING *** WARNING ** * 1268 reflections were

Re: [ccp4bb] Unknown electron density

And another question: is the protein known to work with a cofactor that you could have kept all along the purification ? Best regards,Philippe Philippe BENAS, Ph.D. Dog in the manger "Un importun survient qui trouble l'intimité, qui arrête l'expansion, qui glace le plaisir, - probablement comme

Re: [ccp4bb] Unknown electron density

And did you try SA omit maps ? Best, P.  Philippe BENAS, Ph.D. Dog in the manger "Un importun survient qui trouble l'intimité, qui arrête l'expansion, qui glace le plaisir, - probablement comme un étranger tombant au milieu d'enfants en train de danser une ronde", Alfred Delvau, Dictionnaire de

Re: [ccp4bb] Unknown electron density

Dear Vijaykumar, That looks great. So now what is the distance between the Co2+ and the unknown density blob ? Would it be compatible with a coordination bond of the Co2+ or not ? Best regards,Philippe  Philippe BENAS, Ph.D. Dog in the manger "Un importun survient qui trouble l'intimité, qui

Re: [ccp4bb] Refining alt. confs for only part of a ligand

Hi Nick, Pavel and Herman, Thanks for the lightning-fast tip about not using an altconf label for the common part of the molecule. That was the solution. So obvious when you think about it... My colleague Esko Oksanen also pointed out offline that I need to include the last atom before the

Re: [ccp4bb] Refining alt. confs for only part of a ligand

Conformer A atoms don’t “see” conformer B atoms so as far as the program is concerned the B conformer only has the last ring. You should set all confA atoms not in the last ring to blank conformers. So: last ring - A +B conformers rest of ligand - no conformer Thanks, Nick —

Re: [ccp4bb] Unknown electron density

Hello Vijaykumar, Well, 27 e- * 0.4 = 10.8 e- which is very close to 8 (O).In addition I don't recognize the expected Co2+ coordination in your structure. I think evidence from an anomalous signal would be wellcome. Evidence from another crystal is not a proof for this crystal structure. It

Re: [ccp4bb] Unknown electron density

Dear Dr. Philippe, There is no symmetry axis nearby the density. I did not computed anomalous map for this structure. In this structure, the occupancy of Co is only 0.4 (May be because I have added less Co). We have proved the presence of Co in one of our another crystal structure of same