[ccp4bb] Phasing@Home event

Dear CCP4bb community, We are glad to announce the first Phasing@Home event, an online meeting devoted to presenting XDS, ARCIMBOLDO, Phaser and SHELX software and their use in challenging phasing cases. Confirmed speakers and members of the teams: Institut de Biologia Molecular de Barcelona (

Re: [ccp4bb] MR for coiled coil structure

Dear Mark and Shengyang, indeed, as Mark pointed out, we have a special mode in ARCIMBOLDO_LITE devised to tackle coiled-coil structures. Trough the ccp4i interface this will be available as an option you can tick when running an ARCIMBOLDO_LITE job. A tutorial is available on our website ( http:/

[ccp4bb] ECM31 Software Fayre

Dear colleagues, The ECM31 in Oviedo in approaching, and as in previous editions, there will be a crystallographic software fayre (https://ecm31. ecanews.org/en/software-fayre.php). The fayre will be held all 4 days of the ECM31 during the lunch breaks, from 12:30 to 13:45h. At this event, the dev

Re: [ccp4bb] query about ab initio phasing about Arcimboldo_Lite

Dear Madhurina, we answered this question offline, but as it may be of more general interest I wanted to comment on the problem, which was happening with an old ccp4 release. Arcimboldo was in the menu of the Windows interface while there is no Windows version for any of the arcimboldo programs. I

Re: [ccp4bb] Arcimboldo, ShelxE, Windows

Dear Daniel, All three Arcimboldo programs run only on Linux or Mac machines, so it is not a problem with shelxe. We should change the appearance on the windows interface and give a more sensible error message. Thanks for pointing it out. Best, Claudia El 8 jul. 2017 23:40, "Bonsor, Daniel" es

Re: [ccp4bb] MR solution for a helical protein

Dear Madhu, At the resolution that you mention, which is at the edge of the resolution limit for ARCIMBOLDO_LITE, and considering that you have already some information about the possible fold, I would suggest you to use our tool ARCIMBOLDO_SHREDDER, as it will derive fragments starting from your

Re: [ccp4bb] Help with MR result

Hi Liuqing, As Eleanor suggested, if your structure is expected to contain alpha helices, you might want to give ARCIMBOLDO_LITE a try, as your resolution is still within the scope of the method. In case you have any suspicion of the fold that might be and it contains beta sheets, you can try ARCI

Re: [ccp4bb] Phaser going into infinite loop in Ample

Dear Dale, as George points out, you may be interested in trying ARCIMBOLDO, as it has been successfully applied to coiled coil proteins recently, as in the case of Franke et al (2014) Open Biology, 4. p. 130172 or Sammito et al (2013) Nature Methods 10: 1099-1101 . Different models can be searc

Re: [ccp4bb] molecular replacement with poor model

Dear Ursula, If you have a resolution around 2.0 A you can try some of the following: - Expand the partial solution with shelxe autotracing feature. - Do a search with ARCIMBOLDO_LITE using the partial solution. You can fin the program at http://chango.ibmb.csic.es/arcimboldo_lite. Then, instead

Re: [ccp4bb] ARCIMBOLDO

Dear Sebastian, our new release, planned around the ECM in Warwick, runs on a single workstation having access to a local or remote grid, supporting either condor or SGE/Opengrid. Coiled coils should be particularly suitable and we have solved a number of them, including twinned structures. Depen

[ccp4bb] Tool for calculating RMSD

Hello everyone :) I would like to know if it exist some tool that allows to calculate RMSD between 2 pdbs that are identic, but just displaced in space. It should not make a superposition, beause if this is the case it will just say that RMSD is 0 . I know is not such a difficult problem in terms