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>
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