3P8O
Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 |
Unit cell lengths | 94.965, 94.965, 81.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.000 - 2.300 |
Rwork | 0.208 |
R-free | 0.25530 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.982 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.048 | 0.031 | 0.383 |
Number of reflections | 18452 | ||
<I/σ(I)> | 23.2 | ||
Completeness [%] | 98.6 | 99.6 | 88.6 |
Redundancy | 10.6 | 11.1 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 3M NaCl, 0.1M Na Citrate, 2.5% T-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |