3OZS
Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form
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 | 2010-08-15 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 50.745, 50.745, 167.457 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.910 - 1.440 |
R-factor | 0.18149 |
Rwork | 0.180 |
R-free | 0.20926 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.022 |
RMSD bond angle | 1.923 |
Data reduction software | XDS ((VERSION December 28) |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0081) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.510 | 1.540 |
High resolution limit [Å] | 1.440 | 1.440 |
Number of reflections | 46330 | |
<I/σ(I)> | 14.39 | |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 9.69 | 9.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 300 | ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K |