2ZHF
Exploring thrombin S3 pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-01-24 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.400, 71.200, 72.200 |
| Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.980 |
| R-factor | 0.176 |
| Rwork | 0.171 |
| R-free | 0.26100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.024 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Number of reflections | 23083 | |
| <I/σ(I)> | 25.7 | 5.3 |
| Completeness [%] | 94.0 | 72.5 |
| Redundancy | 3.1 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
