5P9O
humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-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 | PIXEL |
| Collection date | 2012-04-01 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.899990 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.711, 54.666, 81.533 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.400 - 1.100 |
| R-factor | 0.151 |
| Rwork | 0.149 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.421 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.400 | 1.130 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.172 | 1.228 |
| Number of reflections | 89887 | |
| <I/σ(I)> | 4.35 | 1.33 |
| Completeness [%] | 99.0 | 98.8 |
| Redundancy | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |
