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 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/
