4HFP
Structure of thrombin mutant S195a bound to the active site inhibitor argatroban
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 | 2012-06-26 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 |
Unit cell lengths | 77.229, 77.229, 94.875 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.420 - 2.400 |
R-factor | 0.17049 |
Rwork | 0.167 |
R-free | 0.23805 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1shh |
RMSD bond length | 0.006 |
RMSD bond angle | 0.994 |
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] | 40.420 | 2.700 | 2.440 |
High resolution limit [Å] | 2.400 | 2.640 | 2.400 |
Rmerge | 0.107 | 0.311 | 0.362 |
Number of reflections | 21611 | ||
<I/σ(I)> | 13.9 | 4.3 | 2.8 |
Completeness [%] | 98.9 | 98.6 | 91.5 |
Redundancy | 6.3 | 4.5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 295 | 100mM Na acetate pH 4.6 and 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 295K |