5LQJ
Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
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 | 2010-05-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 170.184, 170.184, 68.879 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.201 - 2.410 |
R-factor | 0.177 |
Rwork | 0.174 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 120.300 | 120.340 | 2.470 |
High resolution limit [Å] | 2.410 | 10.780 | 2.410 |
Rmerge | 0.217 | 0.042 | 2.961 |
Number of reflections | 39635 | ||
<I/σ(I)> | 11.21 | 41.36 | 1.04 |
Completeness [%] | 99.9 | 97.6 | 99.9 |
Redundancy | 13.3 | ||
CC(1/2) | 0.998 | 0.999 | 0.357 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |