4PYL
Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone
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 | 2009-02-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 49.813, 49.813, 167.467 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.776 - 2.200 |
| R-factor | 0.1909 |
| Rwork | 0.188 |
| R-free | 0.24240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.156 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Refinement software | PHENIX ((phenix.refine: dev_1439)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.089 | 0.481 |
| Number of reflections | 12916 | |
| <I/σ(I)> | 10.1199 | 1.7746 |
| Completeness [%] | 99.6 | 97.9 |
| Redundancy | 5.3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 293 | 25% PEG 3350, 0.1M BisTris/HCl pH 6.5, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
