5LQN
Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-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 | 2010-11-11 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.186, 59.945, 78.546 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.650 - 1.720 |
R-factor | 0.1988 |
Rwork | 0.196 |
R-free | 0.24260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0081) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.650 | 47.650 | 1.760 |
High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
Rmerge | 0.060 | 0.026 | 1.379 |
Number of reflections | 24349 | ||
<I/σ(I)> | 14.51 | 35.76 | 1.3 |
Completeness [%] | 99.8 | 99.4 | 100 |
Redundancy | 6.3 | ||
CC(1/2) | 0.999 | 0.999 | 0.572 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |