8DDL
SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.832, 101.463, 102.337 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.540 - 1.950 |
R-factor | 0.1702 |
Rwork | 0.168 |
R-free | 0.20670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7alh |
RMSD bond length | 0.005 |
RMSD bond angle | 0.758 |
Data reduction software | DIALS (3.8.0) |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.950 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.169 | 1.082 |
Rmeas | 0.176 | |
Rpim | 0.047 | 0.297 |
Number of reflections | 52678 | 2569 |
<I/σ(I)> | 6.4 | 0.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.5 | 14.04 |
CC(1/2) | 0.996 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1 M Tris, pH 8.5 and 26% (v/v) PEG Smear Broad (BCS B11) |