8DJJ
Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-06 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97940 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.110, 53.930, 44.710 |
Unit cell angles | 90.00, 102.07, 90.00 |
Refinement procedure
Resolution | 48.560 - 2.510 |
R-factor | 0.2209 |
Rwork | 0.218 |
R-free | 0.27980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wtm |
RMSD bond length | 0.002 |
RMSD bond angle | 0.507 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.560 | 2.600 |
High resolution limit [Å] | 2.510 | 2.510 |
Number of reflections | 8994 | 736 |
<I/σ(I)> | 14.96 | |
Completeness [%] | 97.1 | |
Redundancy | 6.2 | |
CC(1/2) | 0.997 | 0.887 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Ammonium Phosphate, 0.1 M Tris, 50 % MPD |