Re: [ccp4bb] CCPBioSim Industry Talk

> On Feb 17, 2023, at 11:38 AM, Sarah Fegan - STFC UKRI > <711df86179e2-dmarc-requ...@jiscmail.ac.uk> wrote: > >  > Dear all, > > We are pleased to announce another Industry Talk. This talk will be on > Wednesday 19 April 2023 at 3 pm UK time. The speaker is Alexander D. > MacKerell

Re: [ccp4bb] Refinement of ligand with alternate chemical structure

Dear Elke, That seems to have done the trick. Can't thank you enough!!! I'm so happy. For future readers: ca6 alt loc A and residue 401 70% occ pa3 #1 alt loc B and residue 402 30% occ pa3 #2 alt loc C and residue 403 30% occ I could have probably done pa3 #1 and #2 as the same residue 402 as I

[ccp4bb] CCPBioSim Industry Talk

Dear all, We are pleased to announce another Industry Talk. This talk will be on Wednesday 19 April 2023 at 3 pm UK time. The speaker is Alexander D. MacKerell and the title is "Introduction to Site Identification by Ligand Competitive Saturation (SILCS) and its Application in Drug Design and

Re: [ccp4bb] wwPDB news: Prototype of PDB NextGen Archive now available

Hi Rasmus, > The two parallel sets of chain, residue, and atom names are actually > necessary for NMR structures - it is not just to keep the depositors > happy. Is there a PDB entry that exemplifies this? I admit I don't know how the chemical-shift based naming works, but I see that both sets

[ccp4bb] Postdoc position in QMUL London

Dear All I am reposting this job advert. Deadline to apply is the 19th February. We are looking for two postdocs with expertise in structural biology to join our research group in the Centre for Structural Biology at Queen Mary University of London. These Wellcome Trust funded posts will work

Re: [ccp4bb] India EMBO Lecture course on Tumour Metabolism-Dealine extended 28th February 2023

Dear All, Deadline for registration and abstract submission extended till 28th February, 2023. Registration link- https://meetings.embo.org/event/23-tumour-metabolism Thank you Best Regards Veerendra Kumar, PhD Sent from Mail for Windows From:

Re: [ccp4bb] wwPDB news: Prototype of PDB NextGen Archive now available

Dear All, A side comment: The two parallel sets of chain, residue, and atom names are actually necessary for NMR structures - it is not just to keep the depositors happy. The reason is that PDB atom names reflect absolute stereochemistry. In NMR the absolute stereochemistry is not always

Re: [ccp4bb] Refinement of ligand with alternate chemical structure

Dear Stuart, I had some issues with different entities with the same residue number. To solve this, I used different numbers for the two entries and different altlocs (e.g. LIG-A gets number 401 and altloc A, LIG-B gets number 402 and altloc B). In your case you might want to call LIG-A and

[ccp4bb] Computational scientist position at MAX IV

Dear All, MAX IV Laboratory has an *open position for a computational scientist in the MX group* to design, program and test the data analysis frameworks for new experiment methods and setups for the macromolecular crystallography activities at MAX IV. Initial focus will be on different data