6CVW
Crystal structure of HCV NS3/4A WT protease in complex with AJ-52 (MK-5172 linear analogue)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-08-01 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.186, 58.516, 59.852 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.307 - 1.780 |
R-factor | 0.1506 |
Rwork | 0.149 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5eqq |
RMSD bond length | 0.014 |
RMSD bond angle | 1.430 |
Data scaling software | HKL-3000 (703x) |
Phasing software | PHASER |
Refinement software | PHENIX (1.12-2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.307 | 1.874 |
High resolution limit [Å] | 1.780 | 1.780 |
Number of reflections | 18870 | |
<I/σ(I)> | 18.5 | |
Completeness [%] | 98.3 | |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES Buffer pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG-3350 |