2FES
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 | 1996-09-27 |
| 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 | 45.000 - 2.420 |
| R-factor | 0.17 |
| Rwork | 0.170 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1o0d |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| 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] | 45.000 | 2.570 |
| High resolution limit [Å] | 2.420 | 2.420 |
| Rmerge | 0.065 | 0.140 |
| Number of reflections | 13264 | |
| <I/σ(I)> | 18.6 | 6.7 |
| Completeness [%] | 93.2 | 59.1 |
| Redundancy | 4.15 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | PEG 8000, Na-acetet, Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
