1QHR
NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS |
Temperature [K] | 290 |
Detector technology | AREA DETECTOR |
Detector | ENRAF-NONIUS |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 71.700, 72.000, 73.000 |
Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
Resolution | 15.000 - 2.200 |
R-factor | 0.204 |
Rwork | 0.204 |
Structure solution method | OTHER |
RMSD bond length | 0.016 |
RMSD bond angle | 3.100 |
Data reduction software | CCP4 |
Data scaling software | CCP4 |
Phasing software | X-PLOR |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 30.000 |
High resolution limit [Å] | 2.000 |
Rmerge | 0.058 * |
Number of reflections | 21972 |
Completeness [%] | 98.0 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.3 * | Skrzypczak, J., (1991) J. Mol. Biol., 221, 1379. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 3.0-3.7 (mg/ml) | |
2 | 1 | drop | sodium phosphate | 0.05 (M) | |
3 | 1 | drop | 0.375 (M) | ||
4 | 1 | drop | 0.5 (mM) | ||
5 | 1 | reservoir | sodium phosphate | 0.1 (M) | |
6 | 1 | reservoir | 1-2 (mM) | ||
7 | 1 | reservoir | PEG8000 | 25-30 (%(w/v)) |