3OZR
Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - 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 | 2010-09-19 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 50.533, 50.533, 167.719 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.760 - 1.730 |
| R-factor | 0.19587 |
| Rwork | 0.194 |
| R-free | 0.23144 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.582 |
| Data reduction software | XDS ((VERSION May 10) |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0081) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.760 | 1.830 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.062 | 0.769 |
| Number of reflections | 26871 | |
| <I/σ(I)> | 12.75 | 1.51 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 9.65 | 9.6 |
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 |
