3OE5
Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-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 | 2010-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 50.687, 50.687, 167.765 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.470 - 1.520 |
| R-factor | 0.19445 |
| Rwork | 0.193 |
| R-free | 0.22066 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE model |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.621 |
| Data reduction software | XDS ((VERSION December 28) |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0077) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.900 | 1.620 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 39584 | |
| <I/σ(I)> | 17.98 | |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 9.67 | 9.47 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | VAPOR DIFFUSION, SITTING DROP, temperature 295K |
