3P17
Thrombin Inhibition by Pyridin Derivatives
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 107 |
| Detector technology | CCD |
| Collection date | 2009-06-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.000, 71.400, 72.500 |
| Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.430 |
| R-factor | 0.1401 |
| Rwork | 0.132 |
| R-free | 0.17580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.029 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.450 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Number of reflections | 63603 | |
| <I/σ(I)> | 19.5 | 2.3 |
| Completeness [%] | 98.1 | 95.7 |
| Redundancy | 2.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 15% PEG 8000, 20mM sodium phosphate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K |
