4I33
Crystal structure of HCV NS3/4A R155K 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 | 93.527, 93.527, 81.449 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.263 - 1.900 |
R-factor | 0.2176 |
Rwork | 0.216 |
R-free | 0.25080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.299 |
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] | 57.430 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.066 | 0.472 |
Number of reflections | 31524 | |
<I/σ(I)> | 12 | 3 |
Completeness [%] | 98.7 | 98.7 |
Redundancy | 7.13 | 6.96 |
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 |