3DUX
Understanding Thrombin Inhibition
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 | 2008-05-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.020, 71.440, 72.790 |
| Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.600 |
| R-factor | 0.2073 |
| Rwork | 0.201 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.026 |
| 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] | 30.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 43781 | |
| <I/σ(I)> | 22.4 | 2.26 |
| Completeness [%] | 94.0 | 98.2 |
| 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 |
