3HVI
Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-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 | 2009-04-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.857, 54.706, 80.617 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.450 - 1.200 |
| R-factor | 0.13216 |
| Rwork | 0.131 |
| R-free | 0.16140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.926 |
| 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] | 33.500 | 1.300 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Number of reflections | 68810 | |
| <I/σ(I)> | 14.2 | 0.9 |
| Completeness [%] | 98.0 | 94.4 |
| Redundancy | 6.9 | 6 |
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 |
