2C8X
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 | 69.966, 71.571, 71.682 |
| Unit cell angles | 90.00, 100.37, 90.00 |
Refinement procedure
| Resolution | 27.120 - 2.170 |
| R-factor | 0.157 |
| Rwork | 0.153 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qj1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.347 |
| 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] | 27.110 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.050 | 0.110 |
| Number of reflections | 17227 | |
| <I/σ(I)> | 13.6 | 3.5 |
| Completeness [%] | 93.6 | 87.3 |
| Redundancy | 2.07 | 1.75 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | PH 7.30 |
