[ccp4bb] Removing tartrate ions from the active site

2018-04-21 Thread Nemanja Vuksanovic
Dear All, I've recently crystallized a protein under a condition containing 1.1 M ammonium tartrate. (I was able to get a few other hits but only these crystals diffract below 2.5 A). Upon refinement, it appears that the electron density in the active site shows a mixture of tartrate and the

Re: [ccp4bb] According correct space group assignment...

2018-04-21 Thread Phoebe A. Rice
Sadly Rafal is right the unit cell dimensions don't make sense - either the space group is wrong or the contents have been digested before crystallization. The size of the overall unit cell is ~21 x 23 x 43. Given a (DNA-centric but close enough) view that a duplex is ~25A wide and there are

[ccp4bb] Problem with Crank2 via ccp4i2

2018-04-21 Thread Heng-Keat Tam
Hi everyone, I have a problem with Crank2 via ccp4i2. The program went through SHELXC/D but it failed in Bp3 with error message as shown below. May I know what is the problem? Thanks for the help. Best regards HK -ERROR- CTaskCrank2:0 Error in wrapper crank2 0.02:: The input objects for

Re: [ccp4bb] Rfree going up after refinement

2018-04-21 Thread Diana Tomchick
?Hi, I have seen this type of behavior happen often, albeit in phasing runs with Buccanneer and/or Phenix. Check the model statistics immediately after phasing, and compare them to the model statistics after refinement in Refmac. When I have observed this phenomenon, it's likely due to the

Re: [ccp4bb] xds_par licence expired error

2018-04-21 Thread Kay Diederichs
"re-installing" the xds package entails: - downloading from http://xds.mpimf-heidelberg.mpg.de/html_doc/downloading.html - the installation is also described there! - unpacking, typically "tar xvf XDS-INTEL64_Linux_x86_64.tar.gz" on Linux, or "tar xvf XDS-OSX_64.tar.gz" on Mac - copying (or

Re: [ccp4bb] Rfree going up after refinement

2018-04-21 Thread Eleanor Dodson
I really need more information to comment properly. However just check that you are using the same reflections for both Rfree calculations. An Rfree of 26% seems low to me from a Se met phased structure at 2.1A - there are usually small corrections to be made, What is the Rwork? Maybe attach the