Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-04 Thread Tan, Kemin
Dear all, Is there a way to calculate or estimate the volume of a small molecule within CCP4 or with other programs? Thanks, Kemin To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk

[ccp4bb] Log graphs not opening with CCP4i and Windows 10

2020-11-04 Thread Mark
Anyone run into the loggraph utility not opening on Windows 10? If not then any ideas what to check if it does not open? Mark To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bi

Re: [ccp4bb] scale and merge suggestions

2020-11-04 Thread Nicolas Foos
Hi Almudena, did you cut the res. after the merge of your "individual" datasets ? or you cut for each and then you merged? Because I will probably go for the first, I merge and then I decide where to cut. If you cut for each, maybe you "miss" the gain provide by the redundancy you have cumula

Re: [ccp4bb] scale and merge suggestions

2020-11-04 Thread Jon Cooper
Hello, it would be useful to see how the merging of the normal data looks in addition to the anomalous, which could be a bit better, I fear. Are you expecting significant anomalous differences e.g. Se-Met, S with long wavelength, H-atom, etc? You should have quite high redundancy with all that

[ccp4bb] PostDoc position DNAorigami and cryoTEM, France

2020-11-04 Thread Gaetan Bellot
Dear all, I would like to bring your attention to the open postdoctoral position at the Centre de Biochimie Structurale in Montpellier, France ( www.cbs.cnrs.fr ). This will be a full-time, 34-months appointment focused on the development and implementation of new DNA nanotechnology based to

Re: [ccp4bb] R free rising

2020-11-04 Thread Tim Gruene
Dear Nika, XDS probably did what you asked it to do ;-) This is, however, not a problem. You only need to refine for a couple of rounds longer to gain independence of your Rfree set. No need to reassign them. Depending on the refinement program, it may take many rounds. With Refmac (or shelxl), i

Re: [ccp4bb] R free rising

2020-11-04 Thread Nika Žibrat
Hello, Two days ago I was asking about R free rising. The problem was xds adds R free flags already and then re-introduced them in Phenix, causing R free to rise. I would like to thank you for your answers, they were most helpful. Best, Nika From: Nika Žibrat Sent: ponedeljek, 02. november 202