5PA3
humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-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 | 2011-07-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.999800 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.577, 53.503, 80.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.640 - 1.600 |
R-factor | 0.1721 |
Rwork | 0.170 |
R-free | 0.20770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.016 |
RMSD bond angle | 1.725 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0112) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.640 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.154 | 0.782 |
Rmeas | 0.172 | 0.042 |
Total number of observations | 188227 | |
Number of reflections | 29029 | 391 |
<I/σ(I)> | 7.74 | 1.25 |
Completeness [%] | 99.5 | 99.6 |
Redundancy | 6.44 | 6.55 |
CC(1/2) | 0.997 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |