2ANK
orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | SIEMENS |
| 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 | 44.130 - 2.460 |
| Rwork | 0.172 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nzq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.400 |
| Data reduction software | X-GEN |
| Data scaling software | X-GEN |
| Phasing software | CNX (2002) |
| Refinement software | CNX (2002) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.530 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.080 | 0.194 |
| Number of reflections | 12217 | |
| <I/σ(I)> | 14.1 | 3.6 |
| Completeness [%] | 89.9 | 51.88 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | PEG 400, Na-acetate, Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
