2ZFR
Exploring thrombin S3 pocket
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 | 2007-12-13 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.300, 71.500, 72.300 |
Unit cell angles | 90.00, 100.40, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.850 |
R-factor | 0.1931 |
Rwork | 0.181 |
R-free | 0.25330 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.006 |
RMSD bond angle | 0.023 |
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 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 28636 | |
<I/σ(I)> | 14.4 | 2.3 |
Completeness [%] | 95.2 | 96.4 |
Redundancy | 2.7 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | Phosphate buffer, sodium chloride, PEG8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |