5K05
Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
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 | 2011-07-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 64.680, 64.680, 220.996 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.335 - 2.140 |
R-factor | 0.1821 |
Rwork | 0.179 |
R-free | 0.23510 |
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] | 44.590 | 2.150 | |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.158 | 0.039 | 2.644 |
Number of reflections | 32353 | ||
<I/σ(I)> | 9.09 | 29.94 | 0.79 |
Completeness [%] | 99.8 | 98 | 99.8 |
Redundancy | 9.52 | ||
CC(1/2) | 0.998 |
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 |