5PA0
humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one
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 | 2011-07-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.103, 53.259, 81.013 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.612 - 1.260 |
R-factor | 0.1285 |
Rwork | 0.127 |
R-free | 0.16040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.428 |
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] | 44.500 | 1.360 |
High resolution limit [Å] | 1.260 | 1.260 |
Rmerge | 0.082 | 0.636 |
Rmeas | 0.091 | 0.030 |
Total number of observations | 381283 | |
Number of reflections | 59332 | 773 |
<I/σ(I)> | 11.86 | 1.87 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 6.45 | 6.25 |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |