5P9P
humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-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 | 2011-01-27 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.722, 54.617, 81.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.420 - 1.120 |
R-factor | 0.1438 |
Rwork | 0.143 |
R-free | 0.16360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.019 |
RMSD bond angle | 1.896 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.420 | 42.420 | 1.150 |
High resolution limit [Å] | 1.120 | 5.020 | 1.120 |
Rmerge | 0.066 | 0.033 | 0.835 |
Rmeas | 0.072 | 0.036 | 0.942 |
Total number of observations | 511614 | ||
Number of reflections | 84554 | 1090 | 5677 |
<I/σ(I)> | 13.09 | 42.39 | 1.63 |
Completeness [%] | 99.0 | 99.6 | 91.2 |
Redundancy | 6.05 | ||
CC(1/2) | 0.999 | 0.999 | 0.668 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |