4RN6
Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban
Replaces: 4HFYExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-04-22 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.919, 81.840, 77.761 |
Unit cell angles | 90.00, 100.62, 90.00 |
Refinement procedure
Resolution | 32.130 - 3.000 |
R-factor | 0.252 |
Rwork | 0.248 |
R-free | 0.34300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sqh |
RMSD bond length | 0.007 |
RMSD bond angle | 1.105 |
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] | 32.130 | 3.380 | 3.050 |
High resolution limit [Å] | 3.000 | 3.300 | 3.000 |
Rmerge | 0.156 | 0.327 | 0.447 |
Number of reflections | 10552 | ||
<I/σ(I)> | 5.9 | 3 | 2 |
Completeness [%] | 94.6 | 93.8 | 89.8 |
Redundancy | 3.5 | 2.9 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 100 mM TRIS PH 8.5, 200 mM LI2SO4 AND 30% PEG 3000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |