3A7E
Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32B2 |
Synchrotron site | SPring-8 |
Beamline | BL32B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-03-21 |
Detector | RIGAKU JUPITER 210 |
Wavelength(s) | 1.54180 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 50.909, 50.909, 168.186 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 2.800 |
R-factor | 0.22558 |
Rwork | 0.218 |
R-free | 0.29819 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vid |
RMSD bond length | 0.005 |
RMSD bond angle | 0.912 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.000 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.163 | 0.334 |
Number of reflections | 6727 | |
<I/σ(I)> | 4.9 | 12.7 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M Hepes pH7.5, 2% (v/v) PEG 400, 2.0M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K |