8HUU
Crystal structure of HCoV-NL63 main protease with S217622
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-23 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.866, 81.803, 64.108 |
Unit cell angles | 90.00, 108.49, 90.00 |
Refinement procedure
Resolution | 33.940 - 1.710 |
R-factor | 0.189608120753 |
Rwork | 0.188 |
R-free | 0.21725 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.822 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.940 | 1.810 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.046 | 0.388 |
Number of reflections | 64827 | 8644 |
<I/σ(I)> | 18.8 | |
Completeness [%] | 98.1 | |
Redundancy | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Sodium citrate tribasic dihydrate pH 5.0, 30% v/v Jeffamine ED-2001 pH 7.0 |