5P9R
humanized rat COMT in complex with 5-chloro-6-(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 | C 2 2 21 |
Unit cell lengths | 90.267, 159.965, 67.750 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.133 - 1.700 |
R-factor | 0.2257 |
Rwork | 0.224 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.155 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.7_650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.980 | 79.980 | 1.740 |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.158 | 0.031 | 1.665 |
Rmeas | 0.172 | 0.034 | 1.818 |
Total number of observations | 340455 | ||
Number of reflections | 51822 | 679 | 3845 |
<I/σ(I)> | 9.9 | 35.58 | 1.15 |
Completeness [%] | 95.5 | 98.7 | 97 |
Redundancy | 6.57 | ||
CC(1/2) | 0.996 | 0.999 | 0.459 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |