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 |
