Re: [ccp4bb] refmac output

2017-07-31 Thread Pavel Afonine
> > I know space is cheap these days, but is there a reason for Refmac to > generate all those extra columns in the output mtz file? Refmac (as well > as phenix.refine and buster-tnt) output mtz file is almost always used for > only one purpose - look at the map in coot. You only need 4 columns

Re: [ccp4bb] Help needed finding hit condition

2017-07-31 Thread khaja faisal tarique
Hello everyone. I remember the screen was again from Jenabioscience and this had happened with one of my protein. The screen was very old and the condition was peg3350, tris pH 8, lithium sulfate and NaCl as the salt. Hit was obtained which was never reproducible. Luckily I solved the structure

Re: [ccp4bb] Help needed finding hit condition

2017-07-31 Thread Janet Newman
?Hi Jonathan, Hopefully you know about the trick of making any precious condition last longer - use the 'magic' solution only in the drop itself, and use the best approximation you can make in the reservoir of the experiment (if you are doing vapour diffusion) Regards, Janet Janet Newman

Re: [ccp4bb] Help needed finding hit condition

2017-07-31 Thread Kevin Jin
Hi Jonathan, Old buffer may have slow evaporation with some side reactions. The concentration of each component may increase a little bit. In this case, I would consider the condition as the origin for further optimization. Each component may need to be considered separately. For 150mM Tris

Re: [ccp4bb] refmac output

2017-07-31 Thread Jon Agirre
Perhaps a good opportunity for getting rid of (scaled) F and SIGF too? Certain pipelines need Refmac's phase estimates (Buccaneer and Crank2 off the top of my head), but I can't see how activating an 'expert mode' or 'developer mode' in order to get them would be a problem for their authors.

[ccp4bb] refmac output

2017-07-31 Thread Edwin Pozharski
I know space is cheap these days, but is there a reason for Refmac to generate all those extra columns in the output mtz file? Refmac (as well as phenix.refine and buster-tnt) output mtz file is almost always used for only one purpose - look at the map in coot. You only need 4 columns for that,

Re: [ccp4bb] Help needed finding hit condition

2017-07-31 Thread R. Michael Garavito
Jonathan, While your claim of oxidative degradation of PEG1000 may be true -- I gather you mean that the conversion of the ends of the PEG polymers to aldehydes or peroxides, then to carboxylates -- you should check out Fran Jurnak’s old paper (Journal of Crystal Growth 76, 577, 1986). The

Re: [ccp4bb] Help needed finding hit condition

2017-07-31 Thread Vellieux Frédéric
Hello, Such pH drifts are rather common with crystallisation screens. Have you tried to produce other precipitant solutions with ca. 47% PEG 1000, 80 mM Potassium bromide but having a pH of (say) 6.2 ? A pH rangle close to that where your crystals were obtained. This would mean changing

[ccp4bb] Help needed finding hit condition

2017-07-31 Thread Jonathan Bailey
Dear CCP4bb community I apologies for the slightly off topic post. We have recently had success crystallizing a membrane protein (diffraction > 3 Å at a synchrotron source) using the *in meso* method, the hit condition was from the Jena Bioscience screen Pi-minimal condition number #57. Hit

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2017-07-31 Thread Daniel Rigden
Dear Shijun As the message suggests, AMPLE has not been able to find the executable of THESEUS, the program it uses for maximum likelihood superposition of structures. This error message is nothing to do with Rosetta. THESEUS is distributed with more recent versions of CCP4. To continue with

[ccp4bb]

2017-07-31 Thread 张士军
Hi all It always fail when I run ccp4-AMPLE, and log file says Cannot find executable theseus in PATH. Please give the path to theseus *** * Information from CCP4Interface script