Re: [ccp4bb] Imosflm help twinned crystal data

2024-07-04 Thread Jon Cooper
That's one you made earlier ;-0 Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail Android Original Message On 04/07/2024 20:13, CCP4BB wrote: > Hi > > The best advice I can give if you're new to iMosflm is to work through this > tutorial, and feel fre

Re: [ccp4bb] Imosflm help twinned crystal data

2024-07-04 Thread Jon Cooper
Oh dear, that sounds like Blue Peter science. I regret though that I haven't used mosflm in earnest for a while myself. I do hope someone can be more helpful. Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail Android Original Message On 04/07/2024 1

Re: [ccp4bb] Imosflm help twinned crystal data

2024-07-04 Thread CCP4BB
Hi The best advice I can give if you're new to iMosflm is to work through this tutorial, and feel free to ask questions. https://www.mrc-lmb.cam.ac.uk/mosflm/imosflm/ver740/documentation/tutorial.html Note that I don't work on the project any more so I have to concentrate on the day job - but

[ccp4bb] Imosflm help twinned crystal data

2024-07-04 Thread Marco
Hi all I am trying to use imosflm in ccp4i2 to re-process my diffraction data, since the autoprocessed data from XDS at the synchotron is not giving me a solution. I think the crystal has decent resolution around 2.5-2.6A. I think the crystal might be twinned however and thus might be making str

[ccp4bb] Curvature of protein backbone

2024-07-04 Thread Jessica Besaw
Hello friends, What is the best way to determine the curvature of a protein backbone, both for alpha helices and beta sheets? Is there, by chance, a simple software that can compute this? Any suggestions are greatly appreciated. Cheers! Jessica

Re: [ccp4bb] Tools for identifying possible contaminants

2024-07-04 Thread Deborah Harrus
Dear Kyle, Clemens, and all, We use a similar approach at PDB to look for common assemblies, but using the center of mass. The item is not yet public though, but if you send me the values (that can be calculated using gemmi: https://gemmi.readthedocs.io/en/latest/mol.html#model) I can have a

Re: [ccp4bb] Comparing datasets with different resolution/quality

2024-07-04 Thread Eleanor Dodson
I Am thinking about this problem re a set of four carbohydrate binding proteins - all isomorphous but with different Ligands and weird solvent features.. first task was to get all sets with same indexing convention! (SoacegroupP65) That can be done at the data processing stage by giving one as the

Re: [ccp4bb] Tools for identifying possible contaminants

2024-07-04 Thread Eleanor Dodson
In fact I believe that is what the SIMBAD script does - searches the PDB archive first for cell dimensions, and only then checks possible MR matches.. On Thu, 4 Jul 2024 at 10:26, Clemens Vonrhein < daef624adb06-dmarc-requ...@jiscmail.ac.uk> wrote: > Dear Kyle, > > I often like lookint at the

Re: [ccp4bb] Tools for identifying possible contaminants

2024-07-04 Thread Clemens Vonrhein
Dear Kyle, I often like lookint at the crystal.idx file [1] for PDB structures with very similar cell dimensions ... and then doing some quick MR to see if one of those sticks out. Easy to fully automate if you have a local copy of the PDB archive, but something like that (bash) cell="30 40 50