Hi Robert, your completeness is only about 90 % on average in shells of reasonably intensity. I presume Eleanor would love to see the FObs Fcalc plots from Refmac to get a better idea in which resolution region there are pronounced differences.
Cheers Christian On Thu, Nov 7, 2019 at 2:52 PM Robert S Phillips <p...@uga.edu> wrote: > I have several data sets of Salmonella tryptophan synthase with different > ligands bound in the beta-site. The data look good, with high resolution, > and reasonable Rmeas. The ligand density is very clear. However, > refinement seems to be stuck at Rfree = 22%. For this resolution (~1.4 A) > it should be much better. What could be the problem? > > SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF > RESOLUTION > RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR > COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano > LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected > Corr > > 3.36 32693 9651 10592 91.1% 4.4% 4.4% > 32413 25.04 5.2% 99.5* -25 0.664 5619 > 2.37 60677 18085 18996 95.2% 7.3% 6.2% > 60528 14.98 8.7% 99.4* -11 0.851 9578 > 1.94 75443 22363 24467 91.4% 19.2% 18.1% > 74927 7.24 22.9% 98.3* -12 0.746 12521 > 1.68 98569 27401 28903 94.8% 55.8% 61.7% > 98306 2.95 65.8% 92.5* -10 0.605 19049 > 1.50 92322 29771 32735 90.9% 126.4% 149.8% > 90480 1.04 152.2% 66.2* -11 0.556 14412 > 1.37 83172 33456 36126 92.6% 230.1% 294.2% > 79506 0.42 291.8% 30.0* -10 0.522 7366 > 1.27 58312 26805 39186 68.4% 433.1% 576.6% > 52513 0.17 561.4% 12.4* -7 0.487 3528 > 1.19 22864 13015 42131 30.9% 756.0% 1028.6% > 17850 0.06 1021.4% 3.5 -4 0.469 546 > 1.12 5556 4284 44785 9.6% 757.7% 997.8% > 2544 0.03 1071.6% 0.4 0 0.000 0 > total 529608 184831 277921 66.5% 10.2% 10.6% > 509067 4.36 12.2% 99.7* -12 0.642 72619 > > 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/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
