1H1D
Catechol O-Methyltransferase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF NONIUS |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Detector | MARRESEARCH |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 51.490, 51.490, 168.290 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 21.400 * - 2.000 |
R-factor | 0.174 |
Rwork | 0.174 |
R-free | 0.19800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vid |
RMSD bond length | 0.008 |
RMSD bond angle | 22.500 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 21.400 * | 2.090 |
High resolution limit [Å] | 2.000 | 2.020 |
Rmerge | 0.113 | 0.483 |
Total number of observations | 131542 * | |
Number of reflections | 17663 * | |
<I/σ(I)> | 9.2 | 2.2 |
Completeness [%] | 98.9 | 95.3 |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, sitting drop * | 5.5 | 293 * | Rodrigues, M.L., (2001) Acta Crystallogr.,Sect.D, D57, 906. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | 0.5 (M) | ||
2 | 1 | reservoir | PEG6000 | 8-10 (%) | |
3 | 1 | reservoir | MES | 0.1 (M) | pH5.5-6.5 |