5PA4
humanized rat COMT in complex with 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 | 2010-10-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.676, 54.204, 81.426 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.120 - 1.990 |
R-factor | 0.2136 |
Rwork | 0.211 |
R-free | 0.26860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.014 |
RMSD bond angle | 1.415 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0081) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.120 | 45.120 | 2.040 |
High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
Rmerge | 0.221 | 0.043 | 1.577 |
Rmeas | 0.241 | 0.047 | 1.722 |
Total number of observations | 99295 | ||
Number of reflections | 15538 | 220 | 1124 |
<I/σ(I)> | 6.89 | 24.01 | 1.13 |
Completeness [%] | 99.0 | 98.7 | 99.8 |
Redundancy | 6.39 | ||
CC(1/2) | 0.991 | 0.998 | 0.497 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |