2ZFR
Exploring thrombin S3 pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-13 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.300, 71.500, 72.300 |
| Unit cell angles | 90.00, 100.40, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.850 |
| R-factor | 0.1931 |
| Rwork | 0.181 |
| R-free | 0.25330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.023 |
| 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] | 20.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 28636 | |
| <I/σ(I)> | 14.4 | 2.3 |
| Completeness [%] | 95.2 | 96.4 |
| Redundancy | 2.7 | 2.6 |
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 |
