2ZFF
Exploring Thrombin S1-pocket
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 | 2007-12-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.95373 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.100, 71.500, 72.500 |
Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.470 |
R-factor | 0.156 |
Rwork | 0.146 |
R-free | 0.20270 |
Structure solution method | AB INITIO PHASING |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.010 |
RMSD bond angle | 0.029 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Number of reflections | 58620 | |
<I/σ(I)> | 27.8 | 2.6 |
Completeness [%] | 98.1 | 96.7 |
Redundancy | 2.6 | 2.6 |
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 |