5P9N
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A
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 | 2010-06-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.966, 54.033, 80.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.900 - 1.170 |
| R-factor | 0.141 |
| Rwork | 0.139 |
| R-free | 0.18000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.838 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0077) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.900 | 1.200 |
| High resolution limit [Å] | 1.170 | 1.170 |
| Rmerge | 0.074 | 1.278 |
| Number of reflections | 73568 | |
| <I/σ(I)> | 12.1 | 1.1 |
| Completeness [%] | 99.1 | 89.5 |
| Redundancy | 6.22 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |
