3NWB
Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.389, 55.351, 79.356 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.421 - 1.300 |
| R-factor | 0.1339 |
| Rwork | 0.132 |
| R-free | 0.16400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.466 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.170 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 54289 | |
| <I/σ(I)> | 13.39 | 1.64 |
| Completeness [%] | 97.9 | 80.2 |
| Redundancy | 6.63 | 3.13 |
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 |
