3QTO
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 | 69.800, 71.400, 72.500 |
| Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
| Resolution | 35.666 - 1.520 |
| R-factor | 0.1558 |
| Rwork | 0.155 |
| R-free | 0.16500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.121 |
| 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] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 53781 | |
| <I/σ(I)> | 17 | 2.2 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 3.1 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 15% PEG8000, 20mM sodium phophate, 175mM sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K |
