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 |