4H6S
Crystal structure of thrombin mutant E14eA/D14lA/E18A/S195A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-08-31 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 63.904, 70.828, 56.103 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.130 - 2.190 |
| R-factor | 0.19911 |
| Rwork | 0.196 |
| R-free | 0.25910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1shh |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.486 |
| 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] | 40.000 | 2.480 | 2.240 |
| High resolution limit [Å] | 2.190 | 2.420 | 2.200 |
| Rmerge | 0.107 | 0.299 | 0.444 |
| Number of reflections | 13133 | ||
| <I/σ(I)> | 10.5 | 4 | 2.5 |
| Completeness [%] | 97.2 | 95.9 | 97 |
| Redundancy | 3.7 | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 295 | 0.2M NH4Cl and 20% PEG 3350, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
