8U1W
Structure of Norovirus (Hu/GII.4/Sydney/NSW0514/2012/AU) protease bound to inhibitor NV-004
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95364 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 79.442, 53.415, 49.992 |
Unit cell angles | 90.00, 102.27, 90.00 |
Refinement procedure
Resolution | 48.850 - 1.840 |
R-factor | 0.1667 |
Rwork | 0.165 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.895 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.18.2_3874)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.850 | 1.880 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.037 | 0.425 |
Rmeas | 0.047 | 0.546 |
Rpim | 0.029 | 0.339 |
Number of reflections | 17894 | 1050 |
<I/σ(I)> | 14.2 | 2.1 |
Completeness [%] | 99.7 | 97.4 |
Redundancy | 4.6 | |
CC(1/2) | 1.000 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 289 | 20% w/v PEG 3350, 8% Tacsimate pH 4 |