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 |