3QWC
Thrombin Inhibition by Pyridin Derivatives
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 | 2008-04-21 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.600, 71.500, 72.700 |
| Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
| Resolution | 24.899 - 1.750 |
| R-factor | 0.1556 |
| Rwork | 0.154 |
| R-free | 0.17900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Number of reflections | 34739 | |
| <I/σ(I)> | 14.7 | 2.5 |
| Completeness [%] | 96.1 | 98.4 |
| Redundancy | 2.2 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 15% PEG8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K |
