2ZFQ
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) | 0.9181 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.400, 71.600, 72.500 |
| Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.800 |
| R-factor | 0.1868 |
| Rwork | 0.181 |
| R-free | 0.24480 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.007 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 30542 | |
| <I/σ(I)> | 17.9 | 4.5 |
| Completeness [%] | 93.3 | 71 |
| Redundancy | 3 | 2.4 |
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 |
