[ccp4bb] IUCr Fragment Screening Satellite [SEC=OFFICIAL]

Dear Colleagues We would like to invite you to join us for a satellite meeting at the Australian Synchrotron to be held prior to the IUCr meeting in Melbourne later this year. The satellite meeting will focus on recent advances in crystallographic fragment screening and will complement IUCr mic

[ccp4bb] Position in CCP4 Core Group

Dear All, A software engineer position is available in CCP4 Core group in Rutherford Appleton Laboratory, Oxfordshire, UK. Please see details here: https://careersportal.co.uk/UKRI-careers/jobs/software-engineer-computational-scientist-3024 and let know anybody who may be interested. Many than

[ccp4bb] LN2 cryocooling system - manufacturers

Dear all, By looking for manufacturers of LN2 cryocooling systems for in-house single-crystal X-ray diffractometers, I seems that Oxford Cryosystems is the only company nowadays providing such systems in Europe. In the past, we used to have such systems of Bruker and Oxford Instruments, but th

[ccp4bb] Structure prediction - waiting to happen

Hi River, What's in a name? That which we call a predicted structure By any other name would still be uncertain until validated experimentally Cheers, Quyen > On Apr 3, 2023, at 2:12 PM, Xiao, Chuan wrote: > > You raised a very good question: why we are asking this question now? Maybe > the a

Re: [ccp4bb] [External] Re: [ccp4bb] Structure prediction - waiting to happen

You raised a very good question: why we are asking this question now? Maybe the answer is somewhere on the fact that Alphafold is a “revolution” in the prediction field (borrow the term from resolution revolution in cryo-EM). Anyway, when reading all these discussions, it made me think how I cam

Re: [ccp4bb] new PDB file format

Hi Robbie, Well, there is 1SRX (https://pdbe.org/1srx)) from 1976, CA-only, coordinate precision 0.05Å. The explanation is in the paper: "The maps were interpreted in terms of the known amino-acid sequence (2) and a skeletal model of one molecule was built with the Kendrew-type models using an

Re: [ccp4bb] new PDB file format

Thanks for reliably tickling our funny bones. BS From: James Holton Sent: Monday, April 3, 2023 11:11 AM To: CCP4BB@JISCMAIL.AC.UK Cc: Sweet, Robert Subject: Re: [ccp4bb] new PDB file format Thanks to everyone for being such good sports! It is good to kn

Re: [ccp4bb] Issue about cif file of ligand

Wonderful! Grade solves my problem, thank you Pietro and Robbie! Cheers On Mon, Apr 3, 2023 at 12:38 PM Robbie Joosten wrote: > Dear Ning, > > There is a separate bulletin board for anything Phenix. You can try the > CCP4 program AceDRG to generate restraint from a SMILES string. > > Cheers, >

Re: [ccp4bb] Issue about cif file of ligand

Dear Ning, There is a separate bulletin board for anything Phenix. You can try the CCP4 program AceDRG to generate restraint from a SMILES string. Cheers, Robbie > -Original Message- > From: CCP4 bulletin board On Behalf Of Ning Li > Sent: Monday, April 3, 2023 18:17 > To: CCP4BB@JISC

[ccp4bb] Issue about cif file of ligand

Hi everyone, My crystal structure contains a ligand and I generated the cif file of the ligand using phenix.elbow from the smiles file of the ligand. The ligand was drawn and the smiles file was generated from https://pubchem.ncbi.nlm.nih.gov//edit3/index.html. My problem is that the double bond (

Re: [ccp4bb] new PDB file format

WHAT_CHECK has a check for suspiciously rounded coordinates. I have never seen it triggered.Cheers,RobbieOn 3 Apr 2023 10:11, James Holton wrote: Thanks to everyone for being such good sports! It is good to know that there is still room for good-natured funny in what can be st

Re: [ccp4bb] new PDB file format

Thanks to everyone for being such good sports! It is good to know that there is still room for good-natured funny in what can be stressful times. Truth be told, I actually did do some experiments rounding off PDB coordinates to the nearest A.  You can try it with this one-line shell command:

[ccp4bb] Postdoctoral position in structure of sugar and phytohormone transporting membrane proteins at Aarhus University, Denmark.

Dear colleagues, Please pass this along anyone who might be interested. Thanks! /Bjørn Postdoctoral position in structure of sugar and phytohormone transporting membrane proteins at Aarhus University, Denmark. online posting: https://www.au.dk/om/stillinger/job/postdoctoral-position-in-structur