4PYQ
Humanized rat apo-COMT in complex with a ureido-benzamidine
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 | 2011-04-01 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | H 3 |
Unit cell lengths | 125.366, 125.366, 77.287 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.410 - 1.390 |
R-factor | 0.143 |
Rwork | 0.132 |
R-free | 0.16100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.333 |
Data reduction software | XDS |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: dev_1589)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.400 | 1.440 |
High resolution limit [Å] | 1.390 | 1.390 |
Rmerge | 0.010 | |
Number of reflections | 91065 | |
<I/σ(I)> | 1.491 | |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |