2C8Y
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 | 70.731, 71.516, 72.422 |
| Unit cell angles | 90.00, 100.51, 90.00 |
Refinement procedure
| Resolution | 29.220 - 2.200 |
| R-factor | 0.188 |
| Rwork | 0.185 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qj1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.386 |
| 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] | 29.220 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.130 | 0.440 |
| Number of reflections | 18049 | |
| <I/σ(I)> | 5.3 | 2.2 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 2.91 | 2.82 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | PH 7.30 |
