[ccp4bb] Refmac problem: Validation and Analysis

Dear list, I have a problem running the Validation and Analysis in Refmac and I would really appreciate any feed-back from your side. I am using CCP4i2 (CCP4-8.0.018 locally running in Ubuntu 20.04.4). Last time I was using Refmac was in November 2023. At the time, I posted in the list an

Re: [ccp4bb] How to make GDP.BeF3 solution ?

Dear Firdous, As Matt refers BeF3 mimics the GTP/ATP bound states. For the transition state we have used mixtures of AlCl3 and HKF2 in combination with GDP (or ADP) and MgCl2 within the buffer. Be aware that depending on the concentrations used of each component you get different proportions

[ccp4bb] How can I refine the occupancy with Refmac? Revisited

Could it be that there issome issue in my setup for running Refmac? No idea about where the mistake is. Any help will be really appreciate. Best, Marian Marian Oliva CSIC-Centro de Investigaciones Biológicas Margarita Salas 9, Ramiro de Maeztu 28040-Madrid (Spain) phone: 0034 91 1097301 e-mail: mar...@cib.csic.es

[ccp4bb] ccp4i2 refmac: results interface not responding

t have this problem. Any feed-back will be really appreciate Best regards, Marian Marian Oliva CSIC-Centro de Investigaciones Biológicas Margarita Salas 9, Ramiro de Maeztu 28040-Madrid (Spain) phone: 0034 91 1097301 e-mail: mar...@cib.csic.es **NOTA DE CONFIDENCIALIDAD** Este correo electrónico, y en s

Re: [ccp4bb] cif file for ALF3O

Dear Jinyu, Are you sure you have AlF3? I mean, when you prepare your mixture to get AlF3 actually you produce AlF3 and AlF4 (Goldstein, 1964). Indeed depending on the initial concentration of F ion you used you may have a 50% of AlF3 and 50% of AlF4, and any of them could be bound to your

[ccp4bb] Covalent link with AceDRG

Dear all, I'm having an issue running AceDRG for making a covalent link between a compound (with a double bond) and a target His (linking atom NE2). I am running the program in ccp4i2 (ccp4-7.1.018). I have, of course, include the .cif file of the compound (obtained from SMILE using eLBOW)

Re: [ccp4bb] Help With Setting up a Stereo view system_walkthrough

o start. Then I simply install MATE environment https://www.omgubuntu.co.uk/2014/08/install-mate-desktop-ubuntu-14-04-lts <https://www.omgubuntu.co.uk/2014/08/install-mate-desktop-ubuntu-14-04-lts> Select it and everything worked. Best luck if you want to repeat my experience!

Re: [ccp4bb] Help With Setting up a Stereo view system

Dear all. Issue solved. It was a matter of installing the MATE desktop environment. Now everything is up and kicking Thanks a lot for all the help Marian Oliva CSIC-Centro de Investigaciones Biológicas Margarita Salas 9, Ramiro de Maeztu 28040-Madrid (Spain) phone: 0034 91 8373112 (x4380) e

Re: [ccp4bb] Help With Setting up a Stereo view system

any hint of how to change the desktop manager. I think this is all I need, for the rest the card and the glasses seems to be working fine. Thanks in advance. Marian Marian Oliva CSIC-Centro de Investigaciones Biológicas Margarita Salas 9, Ramiro de Maeztu 28040-Madrid (Spain) phone: 003

[ccp4bb] Help With Setting up a Stereo view system

t cube running. But when I activate hardware stereo nothing works. Does anybody have a clue of what to do? Thanks in advance, Marian Marian Oliva CSIC-Centro de Investigaciones Biológicas Margarita Salas 9, Ramiro de Maeztu 28040-Madrid (Spain) phone: 0034 91 8373112 (x4380) e-mail: mar...@cib.c

[ccp4bb] S-hexylglutathione

Hi, does anybody know how to prepare a solution of S-hexylglutathione?. I have tried DMSO, DMF, Ethanol and buffer pH7.5 but it was impossible. I know that it is soluble at pH 10.0 but I need it at a concentration 200mM and pH 7.5. Thanks Marian Dr. Marian Oliva-Blanco MRC-LMB