3UTU
High affinity inhibitor of human thrombin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-05-03 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.770, 71.350, 72.390 |
| Unit cell angles | 90.00, 100.65, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.550 |
| R-factor | 0.2436 |
| Rwork | 0.217 |
| R-free | 0.27100 |
| Structure solution method | AB INITIO PHASING |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.027 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 47623 | |
| <I/σ(I)> | 17 | 2.6 |
| Completeness [%] | 92.7 | 96.5 |
| Redundancy | 2.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | PHOSPHATE BUFFER, SODIUM CHLORIDE, PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
