Hi Robert, In addition to the great suggestions you already have received, maybe you should also consider SIMBAD or similar programs? The behavior you are describing is typical of, albeit not exclusive to, having crystallized a contaminant protein. Good luck! Nukri
On Thu, Jun 18, 2020, 08:01 Robert S Phillips <p...@uga.edu> wrote: > I've been pulling out my hair with this for a few months now. I have data > sets to 2.6 A for a new enzyme in the aminotransferase superfamily. > Unfortunately, the closest structure is only 25% identity. MR with PHASER > using the monomer was a complete failure. Since the minimum structure of > enzymes in the family is a dimer (the active site is formed at the > monomer-monomer interface), I used dimers for MR with PHASER. Most of the > results were marginal, but one looks good. However, it will not refine. > Everything I have done with this solution has failed, simulated annealing, > morphing, etc., it will not refine; AUTOBUILD and BUCCANEER with it do not > give any useable models, since they have poor statistics and low > completeness. The output from PHASER is below. > > ** SINGLE solution > > ** Solution written to PDB file: DGL_phaser.1.pdb > ** Solution written to MTZ file: DGL_phaser.1.mtz > Solution annotation (history): > SOLU SET RFZ=18.9 TFZ=23.0 PAK=0 LLG=193 TFZ==8.3 LLG=994 TFZ==20.1 > PAK=0 LLG=994 TFZ==20.1 > SOLU SPAC P 2 2 21 > SOLU 6DIM ENSE ense_1 EULER 360.0 0.0 0.0 FRAC -0.00 -0.00 -0.00 > BFAC -0.12 MULT 2 #TFZ==20.1 > SOLU ENSEMBLE ense_1 VRMS DELTA -3.5403 #RMSD 2.08 #VRMS 0.89 > > With LLG = 994 and TFZ = 20.1, isn't this a real solution? > > Robert S. Phillips > Professor of Chemistry and of Biochemistry and Molecular Biology > University of Georgia > Athens, GA 30602 > Phone: (706) 542-1996 > Fax: (706) 542-9454 > E-mail: rsphill...@chem.uga.edu > Web: http://tryptophan.net > <https://pod51004.outlook.com/owa/redir.aspx?C=ccbf42ffea5f48b1bf8e9bb950454bab&URL=http%3a%2f%2ftryptophan.net> > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > 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/
