4RN6
Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban
Replaces: 4HFYExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-04-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.919, 81.840, 77.761 |
| Unit cell angles | 90.00, 100.62, 90.00 |
Refinement procedure
| Resolution | 32.130 - 3.000 |
| R-factor | 0.252 |
| Rwork | 0.248 |
| R-free | 0.34300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sqh |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.105 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (FROM CCP4) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.130 | 3.380 | 3.050 |
| High resolution limit [Å] | 3.000 | 3.300 | 3.000 |
| Rmerge | 0.156 | 0.327 | 0.447 |
| Number of reflections | 10552 | ||
| <I/σ(I)> | 5.9 | 3 | 2 |
| Completeness [%] | 94.6 | 93.8 | 89.8 |
| Redundancy | 3.5 | 2.9 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 100 mM TRIS PH 8.5, 200 mM LI2SO4 AND 30% PEG 3000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |
