4RKO
Crystal structure of thrombin mutant S195T bound with PPACK
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 | 2014-06-20 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.593, 73.310, 48.706 |
| Unit cell angles | 90.00, 113.43, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.840 |
| R-factor | 0.16796 |
| Rwork | 0.166 |
| R-free | 0.20224 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1SHH |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.326 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (from ccp4) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.080 | 1.880 |
| High resolution limit [Å] | 1.840 | 2.040 | 1.840 |
| Rmerge | 0.081 | 0.271 | 0.518 |
| Number of reflections | 22779 | ||
| <I/σ(I)> | 13.4 | 3.7 | 1.8 |
| Completeness [%] | 92.0 | 91.3 | 86.8 |
| Redundancy | 3.7 | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES, pH 6.5, 15% PEG 6000 and 5% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
