4PYK
human COMT, double domain swap
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 | 2010-02-17 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.786, 66.825, 128.032 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.222 - 2.220 |
| R-factor | 0.176 |
| Rwork | 0.172 |
| R-free | 0.24350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house model |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.222 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1439)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.222 | 2.300 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmerge | 0.104 | 1.172 |
| Number of reflections | 78926 | |
| <I/σ(I)> | 11.5483 | 1.5281 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 6.6 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 293 | pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
