4MLF
Crystal structure for the complex of thrombin mutant D102N and hirudin
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 | 2013-08-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 89.506, 89.506, 133.148 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.200 |
| R-factor | 0.19996 |
| Rwork | 0.198 |
| R-free | 0.23350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1shh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.463 |
| 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] | 74.280 | 2.480 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.420 | 2.200 |
| Rmerge | 0.070 | 0.369 | 0.481 |
| Number of reflections | 26993 | ||
| <I/σ(I)> | 23.8 | 4.7 | 3.3 |
| Completeness [%] | 95.5 | 96.8 | 97.6 |
| Redundancy | 11.5 | 8 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 20% PEG 3350, 0.2M Ca acetate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
