2C93
thrombin inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RIGAKU CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.657, 71.561, 71.960 |
| Unit cell angles | 90.00, 100.65, 90.00 |
Refinement procedure
| Resolution | 29.110 - 2.200 |
| R-factor | 0.168 |
| Rwork | 0.164 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qj1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.345 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | IN-HOUSE (SOFTWARE) |
| Refinement software | REFMAC (5.2.0019C) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.110 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.060 | 0.160 |
| Number of reflections | 17066 | |
| <I/σ(I)> | 11.4 | 4 |
| Completeness [%] | 97.4 | 92.7 |
| Redundancy | 1.97 | 1.64 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | PH 7.30 |
