1D3Q
CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 295 |
Detector technology | IMAGE PLATE |
Collection date | 1996-02-26 |
Detector | RIGAKU RAXIS IIC |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 71.150, 71.730, 73.100 |
Unit cell angles | 90.00, 100.56, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.900 |
R-factor | 0.167 |
Rwork | 0.167 |
R-free | 0.22800 |
RMSD bond length | 0.008 |
RMSD bond angle | 27.010 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | X-PLOR (98.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.950 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.089 | 0.265 |
Total number of observations | 21574 * | |
Number of reflections | 7999 * | |
<I/σ(I)> | 8.8 | 2.7 |
Completeness [%] | 98.5 | 99.3 |
Redundancy | 3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion * | 5.6 | 4 * | 30% PEG3400; 100 mM sodium citrate; 200 mM ammonium acetate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 6 (mg/ml) | |
2 | 1 | reservoir | PEG3400 | 30 (%) | |
3 | 1 | reservoir | sodium citrate | 100 (mM) | |
4 | 1 | reservoir | ammonium acetate | 200 (mM) |