Re: [ccp4bb] Coot (& phenix) on Ventura

2023-02-16 Thread Charles Ballard - STFC UKRI
Hi Pat There may well be issues with the latest xquartz (2.8.3+) as the libcairo compatibility version has changed to 1 from being 11 thousand odd. This means that anything built against an older installation will fail. The workaround is to use an older xquartz, such as 2.8.0. That

[ccp4bb] Coot (& phenix) on Ventura

2023-02-16 Thread Patrick Loll
Hi everyone, I’ve been putting off upgrading to Mac OS 13 Ventura, but my computer is getting more and more pushy in its demands for a new OS. Hence I ask, What’s the current status of coot running on Ventura? I’m aware of the issues that have been discussed in this forum, but that thread

Re: [ccp4bb] CCP4 8.0.008 Python2 <-> 3 problem

2023-02-16 Thread Charles Ballard - STFC UKRI
Hi Michael New version coming on Friday. Should fix the issues. You will be able to upgrade using ccp4um Sorry for the issues Charles From: CCP4 bulletin board on behalf of Michael Weyand Date: Thursday, 16 February 2023 at 07:30 To: ccp4bb Subject: [ccp4bb] CCP4 8.0.008 Python2 <-> 3

[ccp4bb] Two postdoctoral positions open at CNB-CSIC

2023-02-16 Thread Mark J. van Raaij
Two postdoctoral positions open at CNB-CSIC Two fully funded postdoctoral positions in the area of Structural Biology are available at Centro Nacional de Biotecnología (CNB-CSIC), Madrid, Spain. PIs: Carmen San Martín, Mark J. van Raaij Starting on: June 2023 Contract length: 3 years Subject:

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

2023-02-16 Thread Stuart McQuarrie
Dear everyone that replied, thanks so much for the help thus far. Just for info I’m using Coot for Windows version 0.9.6 EL and phenix.refine version 1.20rc4-4416-000 RE Eleanor: It appears my version of coot/refmac do not support separate ligands in the same space at <0.5 occupancy. As an

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

2023-02-16 Thread Nigel Moriarty
Stuart The sum of occ in these three is 1.3 and it looks like you put the occ in the B-factor column. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Email : nwmoria...@lbl.gov Web

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

2023-02-16 Thread Eleanor Dodson
Well - I made a copy of a ligand A 2001 and called it B 2001; gave each of the "Ligands" occupancy 0.5, mangled the B molecule a bit and ran REFMAC . It notes these atoms are too close but carries on refinement happily enough.. But when I read the structure into COOT and try to refine the A

Re: [ccp4bb] CCP4 8.0.008 Python2 <-> 3 problem

2023-02-16 Thread Jessica Rabuck-Gibbons
Hi Michael, I recently installed panDDAs on an older Linux system. It still runs Centos 7, which was nice since I've run into compatibility issues with python3/python 2.7 on a newer Mac. Here are the basic steps that I've had to follow: --Install cpp4 7.0 and download the updates to get to the

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

2023-02-16 Thread Marcin Wojdyr
Dear all, I looked at the atom table (atom_site) in the NextGen archive. It has 5 new columns: pdbx_label_index (another sequence ID) and four columns for SIFTS mapping at atom level. I used SIFTS in the past and having it in the coordinate file can simplify things. But as was stated in the