3HVJ
Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor
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 | 2009-04-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0075 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.346, 61.414, 132.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.040 - 1.790 |
| R-factor | 0.18603 |
| Rwork | 0.183 |
| R-free | 0.23540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.530 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | COMO |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.040 | 1.820 |
| High resolution limit [Å] | 1.790 | 1.800 |
| Number of reflections | 42379 | |
| <I/σ(I)> | 9.6 | 2 |
| Completeness [%] | 97.5 | 62.2 |
| Redundancy | 6.2 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 25% PEG 8000, 0.1M BT pH 5.5, 0.1M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
