3OE4
Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate 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 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 50.739, 50.739, 167.926 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.510 - 1.490 |
| R-factor | 0.17958 |
| Rwork | 0.178 |
| R-free | 0.20280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in-house model |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.894 |
| 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] | 43.940 | 1.590 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Number of reflections | 42098 | |
| <I/σ(I)> | 16.03 | |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 9.64 | 9.58 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | VAPOR DIFFUSION, SITTING DROP, temperature 295K |
