3HVH
Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-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 | 50.587, 56.248, 78.546 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.020 - 1.300 |
R-factor | 0.13073 |
Rwork | 0.130 |
R-free | 0.15293 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.756 |
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] | 31.020 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Number of reflections | 54871 | |
<I/σ(I)> | 18.2 | 2 |
Completeness [%] | 97.8 | 68.6 |
Redundancy | 6.8 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | VAPOR DIFFUSION, SITTING DROP |