if the spacegroup is the same as wt and the cell params are similar, just do rigid body refinement and forget about MR (I’ll never understand people running MR needlessly in these cases…apart from wasting computer time it risks placing the new solution in a different place than the wt) if the spacegroup is different, check cell parameters in the pdb and/or run Contaminer to see if you’ve crystallised a contaminant try MR with packing restraints relaxed or switched off, just in case the mutant has loop in a new orientation that might clash with crystal neighbours in the old orientation.
Mark J van Raaij Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC calle Darwin 3 E-28049 Madrid, Spain Section Editor Acta Crystallographica F https://journals.iucr.org/f/ > On 3 Mar 2022, at 05:43, Shubhashish Chakraborty > <[email protected]> wrote: > > Hello, > I am trying to solve a dataset using molecular replacement. However, neither > Phaser MR nor Molrep can give any solution. > In Phaser, I have received an advisory that Top FTF has not packed. > I have tried molecular replacement using the wild-type protein at different > resolutions (I am working on a mutant). > Also, I have truncated the loops from the input structure. However, none have > worked. > So, what can be the possible way to solve this data set? > > Thank you > > Shubhashish Chakraborty > PhD JRF 2018 > Structural and Molecular Biology Lab (Varma Lab) > Advanced Centre for Treatment, Research and Education in Cancer (ACTREC) > Khargar, Navi Mumbai > E-mail: [email protected] <mailto:[email protected]> > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
