5P8Z
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A
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 | 2010-02-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.897, 54.136, 81.231 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.520 - 1.420 |
R-factor | 0.1635 |
Rwork | 0.162 |
R-free | 0.18820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.021 |
RMSD bond angle | 1.945 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0041) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.520 | 42.520 | 1.460 |
High resolution limit [Å] | 1.420 | 6.350 | 1.420 |
Rmerge | 0.053 | 0.039 | 0.206 |
Rmeas | 0.058 | 0.042 | 0.237 |
Total number of observations | 263855 | ||
Number of reflections | 41984 | 560 | 2771 |
<I/σ(I)> | 22.94 | 39.03 | 6.51 |
Completeness [%] | 99.2 | 99.5 | 90.4 |
Redundancy | 6.28 | ||
CC(1/2) | 0.999 | 0.997 | 0.951 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |