7MM2
Crystal structure of HCV NS3/4A protease in complex with NR02-61
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-07-17 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.478, 58.718, 59.509 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.090 - 1.891 |
R-factor | 0.162 |
Rwork | 0.160 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5voj |
RMSD bond length | 0.005 |
RMSD bond angle | 1.061 |
Data scaling software | HKL-3000 (703x) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.090 | 1.958 |
High resolution limit [Å] | 1.891 | 1.891 |
Number of reflections | 15792 | 1550 |
<I/σ(I)> | 12.86 | |
Completeness [%] | 99.8 | |
Redundancy | 5.7 | |
CC(1/2) | 0.998 | 0.891 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 100 mM MES, pH 6.5, 4% w/v ammonium sulfate, 20-26% PEG3350, cryoprotectant = same + 15% ethylene glycol |