5P9T
humanized rat catechol O-methyltransferase in complex with 6-(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 | 2010-04-23 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.733, 54.549, 81.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.300 - 1.240 |
| R-factor | 0.145 |
| Rwork | 0.143 |
| R-free | 0.18600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.359 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.300 | 1.270 |
| High resolution limit [Å] | 1.240 | 1.240 |
| Rmerge | 0.060 | 0.745 |
| Number of reflections | 61500 | |
| <I/σ(I)> | 16.83 | 2.65 |
| Completeness [%] | 97.1 | 80.5 |
| Redundancy | 6.76 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |
