4I32
Crystal structure of HCV NS3/4A D168V protease complexed with compound 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 |
Unit cell lengths | 93.671, 93.671, 81.830 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.836 - 2.300 |
R-factor | 0.1997 |
Rwork | 0.197 |
R-free | 0.24830 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.270 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.610 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.120 | 0.541 |
Number of reflections | 17994 | |
<I/σ(I)> | 8.7 | 2.8 |
Completeness [%] | 98.9 | 98.9 |
Redundancy | 8.28 | 8.49 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 3M NaCl, 0.1M Na Citrate pH6, 2.5% t-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |