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 |