7MHG
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 240 K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 240 |
Detector technology | PIXEL |
Collection date | 2020-06-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9793 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.188, 53.486, 44.998 |
Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
Resolution | 48.200 - 1.530 |
R-factor | 0.1711 |
Rwork | 0.169 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb7 |
Data reduction software | xia2 (0.7.32-g2f242514-dials-3.0) |
Data scaling software | DIALS (3.0.0-gb83e1fce8) |
Phasing software | PHASER (1.18.2_3874) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.622 | 55.658 | 1.557 |
High resolution limit [Å] | 1.530 | 4.153 | 1.530 |
Rmerge | 0.180 | 0.064 | 1.463 |
Rmeas | 0.196 | 0.070 | 1.600 |
Rpim | 0.076 | 0.027 | 0.639 |
Total number of observations | 263470 | ||
Number of reflections | 39975 | 2072 | 1985 |
<I/σ(I)> | 7.8732 | 29.029 | 0.853 |
Completeness [%] | 100.0 | ||
Redundancy | 6.5909 | 6.7003 | 6.1657 |
CC(1/2) | 0.995 | 0.997 | 0.356 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO |