6P6V
HCV NS3/4A protease domain of genotype 5a in complex with glecaprevir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-07-03 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.551, 60.147, 83.788 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.814 - 2.000 |
R-factor | 0.1678 |
Rwork | 0.165 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5voj |
RMSD bond length | 0.006 |
RMSD bond angle | 0.799 |
Data reduction software | HKL-3000 |
Data scaling software | Aimless |
Phasing software | MrBUMP |
Refinement software | PHENIX ((1.14_3211: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.814 | 2.072 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.045 | 0.140 |
Number of reflections | 13535 | 1289 |
<I/σ(I)> | 44.17 | |
Completeness [%] | 96.0 | |
Redundancy | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M TMAO 0.1 M Tris pH 8.5 16% PEG 2000 MME 3 mM glecaprevir |