5P9W
rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
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 | 2009-08-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.814, 54.366, 81.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.150 - 1.430 |
| R-factor | 0.159 |
| Rwork | 0.158 |
| R-free | 0.19100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE MODEL |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.709 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.150 | 1.470 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.101 | 0.949 |
| Number of reflections | 41178 | |
| <I/σ(I)> | 10.74 | 1.39 |
| Completeness [%] | 99.3 | 98.5 |
| Redundancy | 4.44 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |
