3HVK
Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form
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 | 2009-05-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.285, 54.970, 79.172 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.100 - 1.300 |
| R-factor | 0.14135 |
| Rwork | 0.140 |
| R-free | 0.16816 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.799 |
| 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] | 32.100 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 52192 | |
| <I/σ(I)> | 12.4 | 3.3 |
| Completeness [%] | 94.9 | 84.4 |
| Redundancy | 6.4 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.9 | 298 | 1.4M ammonium sulfate, 0.1M CHES pH 8.9, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
