5K09
Crystal Structure of COMT in complex with a thiazole ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-03-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999980 |
Spacegroup name | P 1 |
Unit cell lengths | 84.035, 138.418, 158.501 |
Unit cell angles | 91.48, 97.19, 90.16 |
Refinement procedure
Resolution | 48.836 - 2.700 |
R-factor | 0.1683 |
Rwork | 0.165 |
R-free | 0.23560 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.840 | 2.770 | |
High resolution limit [Å] | 2.700 | 12.070 | 2.700 |
Rmerge | 0.086 | 0.023 | 0.839 |
Number of reflections | 190265 | ||
<I/σ(I)> | 7.98 | 28.64 | 1.02 |
Completeness [%] | 95.7 | 92.6 | 94.7 |
Redundancy | 1.69 | ||
CC(1/2) | 0.993 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl |