3R6T
Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-01-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.898, 55.991, 77.936 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.000 - 1.200 |
| R-factor | 0.1074 |
| Rwork | 0.106 |
| R-free | 0.12998 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.071 |
| Data reduction software | XDS ((VERSION January 30) |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0111) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.940 | 1.300 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.067 | 0.237 |
| Number of reflections | 68624 | |
| <I/σ(I)> | 13.27 | 5.3 |
| Completeness [%] | 97.2 | 93.9 |
| Redundancy | 4.83 | 4.32 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP |
