8IFP
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.678, 63.427, 105.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.370 - 1.780 |
R-factor | 0.2665 |
Rwork | 0.265 |
R-free | 0.29180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.615 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 105.590 | 1.870 |
High resolution limit [Å] | 1.780 | 1.780 |
Rmerge | 0.080 | 0.776 |
Rmeas | 0.087 | 0.836 |
Rpim | 0.033 | 0.308 |
Total number of observations | 201088 | 30745 |
Number of reflections | 29525 | 4316 |
<I/σ(I)> | 15.8 | 2.3 |
Completeness [%] | 97.5 | |
Redundancy | 6.8 | 7.1 |
CC(1/2) | 0.999 | 0.789 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO |