1RD3
2.5A Structure of Anticoagulant Thrombin Variant E217K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.2 |
| Synchrotron site | SRS |
| Beamline | PX14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-10-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.230, 107.620, 136.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.360 - 2.500 |
| Rwork | 0.229 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1doj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.500 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.540 | 2.670 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.142 | 0.633 |
| Number of reflections | 36929 | |
| <I/σ(I)> | 4.7 | 1.5 |
| Completeness [%] | 99.9 | 89.3 |
| Redundancy | 9.2 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 295 | sodium tris, potassium phosphate, glycerol, PEG 8000, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
