8IM6
Crystal structure of HCoV 229E main protease in complex with PF07304814
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 | 2021-12-08 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.522, 77.012, 74.626 |
Unit cell angles | 90.00, 101.96, 90.00 |
Refinement procedure
Resolution | 38.900 - 2.010 |
R-factor | 0.206109610349 |
Rwork | 0.204 |
R-free | 0.24028 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.858 |
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] | 52.980 | 2.120 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.129 | 0.779 |
Number of reflections | 39222 | 5675 |
<I/σ(I)> | 9 | |
Completeness [%] | 99.8 | |
Redundancy | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 18% PEG 6000, 10% DMSO, 14% MPD, 0.1M Tris-HCL, pH 8.5 |