2ZIQ
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 | 2007-06-29 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.200, 71.600, 72.300 |
Unit cell angles | 90.00, 100.30, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.650 |
R-factor | 0.1871 |
Rwork | 0.181 |
R-free | 0.22470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.009 |
RMSD bond angle | 0.025 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-3000 |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Number of reflections | 41871 | |
<I/σ(I)> | 24.2 | 3.5 |
Completeness [%] | 98.6 | 91 |
Redundancy | 2.8 | 2.3 |
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 |