5PA7
humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol
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 | 2011-06-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.185, 60.105, 147.614 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.204 - 2.120 |
R-factor | 0.1954 |
Rwork | 0.193 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.067 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_764) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.610 | 2.220 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.124 | 0.834 |
Rmeas | 0.151 | 0.032 |
Total number of observations | 194595 | |
Number of reflections | 29641 | 401 |
<I/σ(I)> | 8.36 | 1.23 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 6.61 | 6.9 |
CC(1/2) | 0.998 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |