2FEQ
orally active thrombin inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 1997-09-12 |
| Detector | SIEMENS HI-STAR |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 71.240, 72.390, 73.060 |
| Unit cell angles | 90.00, 101.01, 90.00 |
Refinement procedure
| Resolution | 50.300 - 2.440 |
| R-factor | 0.185 |
| Rwork | 0.185 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| Data reduction software | X-GEN |
| Data scaling software | SAINT |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.300 | 2.590 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.090 | 0.334 |
| Number of reflections | 12441 | |
| <I/σ(I)> | 10.3 | 2.3 |
| Completeness [%] | 91.8 | 54.3 |
| Redundancy | 3.56 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8.5 | 298 | PEG 8000, Na-acetate, Tris, pH 8.5, EVAPORATION, temperature 298.0K |
