1SL3
crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-09-12 |
| Detector | RIGAKU RAXIS II |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.000, 71.500, 72.500 |
| Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.810 |
| R-factor | 0.211 |
| Rwork | 0.210 |
| R-free | 0.24000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.460 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.870 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.076 | 0.570 |
| Number of reflections | 31365 | |
| Completeness [%] | 97.0 | 94 |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 8000, sodium phosphate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
