6W5H
1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5d
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 |
Unit cell lengths | 36.943, 38.028, 115.241 |
Unit cell angles | 92.31, 98.31, 96.64 |
Refinement procedure
Resolution | 36.433 - 1.850 |
R-factor | 0.1846 |
Rwork | 0.183 |
R-free | 0.22380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ur9 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (dev_3342) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.950 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.057 | 0.759 |
Total number of observations | 178212 | 10940 |
Number of reflections | 50861 | 3063 |
<I/σ(I)> | 9.8 | 1.8 |
Completeness [%] | 96.8 | 95.5 |
Redundancy | 3.5 | 3.6 |
CC(1/2) | 0.998 | 0.784 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 20% w/v PEG 2000 MME, 0.1 M Tris, 200 mM NaCl |