3B23
Crystal structure of thrombin-variegin complex: Insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-09-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 124.658, 50.826, 61.535 |
Unit cell angles | 90.00, 98.70, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.400 |
R-factor | 0.21049 |
Rwork | 0.208 |
R-free | 0.25944 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1abi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.224 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.460 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.053 | 0.154 |
Number of reflections | 15137 | |
<I/σ(I)> | 20 | 5.4 |
Completeness [%] | 98.1 | 97 |
Redundancy | 3.6 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 100mM HEPES buffer pH 7.4, 20-25% (w/v) PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |