1WAY
Active site thrombin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-11-06 |
Detector | RIGAKU CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.503, 71.512, 72.205 |
Unit cell angles | 90.00, 100.46, 90.00 |
Refinement procedure
Resolution | 49.780 - 2.020 |
R-factor | 0.161 |
Rwork | 0.158 |
R-free | 0.23100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qj1 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.458 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | IN-HOUSE (SOFTWARE) |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.020 |
Rmerge | 0.070 | 0.320 |
Number of reflections | 23016 | |
<I/σ(I)> | 2.7 | 3 |
Completeness [%] | 97.7 | 99.1 |
Redundancy | 1.9 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.3 | PH 7.30 |