3NWE
Rat COMT in complex with a methylated desoxyribose bisubstrate-containing 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 | 2009-11-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.517, 55.168, 78.765 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.187 - 1.500 |
| R-factor | 0.1358 |
| Rwork | 0.134 |
| R-free | 0.16290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.372 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0041) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.190 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 35942 | |
| <I/σ(I)> | 10.99 | 1.94 |
| Completeness [%] | 98.9 | 81.5 |
| Redundancy | 6.59 | 2.72 |
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 |
