2C90
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 | 70.299, 71.538, 72.354 |
| Unit cell angles | 90.00, 100.41, 90.00 |
Refinement procedure
| Resolution | 29.100 - 2.250 |
| R-factor | 0.225 |
| Rwork | 0.220 |
| R-free | 0.30600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qj1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.395 |
| 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] | 29.100 | 2.330 |
| High resolution limit [Å] | 2.300 | 2.250 |
| Rmerge | 0.140 | 0.380 |
| Number of reflections | 15571 | |
| <I/σ(I)> | 4.2 | 1.8 |
| Completeness [%] | 97.3 | 96.3 |
| Redundancy | 1.96 | 1.85 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | PH 7.30 |
