[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 nativ

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 3.4

[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 tar

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 fac