5P9Y
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)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 | 2010-03-08 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.967, 54.212, 81.524 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.500 - 1.200 |
R-factor | 0.1429 |
Rwork | 0.141 |
R-free | 0.17720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.021 |
RMSD bond angle | 1.935 |
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] | 33.500 | 33.500 | 1.230 |
High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
Rmerge | 0.058 | 0.028 | 0.889 |
Rmeas | 0.067 | 0.032 | 1.024 |
Total number of observations | 286006 | ||
Number of reflections | 68572 | 852 | 4973 |
<I/σ(I)> | 11.99 | 37.38 | 1.66 |
Completeness [%] | 97.9 | 93.7 | 97.5 |
Redundancy | 4.17 | ||
CC(1/2) | 0.999 | 0.999 | 0.656 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |