9EPM
Mpro from SARS-CoV-2 with 4A mutation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.670, 53.320, 45.200 |
Unit cell angles | 90.00, 101.97, 90.00 |
Refinement procedure
Resolution | 48.125 - 1.981 |
Rwork | 0.197 |
R-free | 0.26630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.831 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.125 | 2.080 |
High resolution limit [Å] | 1.980 | 1.980 |
Number of reflections | 18323 | 1210 |
<I/σ(I)> | 8.87 | |
Completeness [%] | 98.6 | |
Redundancy | 6.3 | |
CC(1/2) | 0.967 | 0.346 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% Polyethylene glycol monomethyl ether 5.000, 200 mM Potassium formate |