5P9V
humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
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 | 2010-10-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.891, 53.664, 81.611 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.840 - 1.040 |
| R-factor | 0.1341 |
| Rwork | 0.133 |
| R-free | 0.16190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse model |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.904 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0081) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.840 | 44.840 | 1.070 |
| High resolution limit [Å] | 1.040 | 4.650 | 1.040 |
| Rmerge | 0.107 | 0.037 | 2.642 |
| Rmeas | 0.111 | 0.039 | 2.747 |
| Total number of observations | 1445207 | ||
| Number of reflections | 105191 | 1340 | 7652 |
| <I/σ(I)> | 11.57 | 51.82 | 0.99 |
| Completeness [%] | 99.9 | 99.7 | 99.9 |
| Redundancy | 13.74 | ||
| CC(1/2) | 0.999 | 0.999 | 0.481 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |
