3D49
Thrombin Inhibition
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2007-06-30 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.350, 71.480, 72.470 |
Unit cell angles | 90.00, 100.39, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.500 |
R-factor | 0.207 |
Rwork | 0.198 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.011 |
RMSD bond angle | 0.028 |
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] | 20.000 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 54430 | |
<I/σ(I)> | 29.73 | 4.94 |
Completeness [%] | 97.0 | 86.8 |
Redundancy | 2.9 | 2.7 |
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 |