7MHL
Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 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] | 100 |
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 | 113.706, 53.320, 44.567 |
Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
Resolution | 48.047 - 1.550 |
R-factor | 0.1689 |
Rwork | 0.166 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb7 |
Data reduction software | xia2 (0.5.902-gffa11588-dials-1.14) |
Data scaling software | DIALS (1.14.13-g10ecfbb15-release) |
Phasing software | PHASER (1.18.2_3874) |
Refinement software | PHENIX ((phenix.ensemble_refinement:1.19.2_4158)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.047 | 48.070 | 1.574 |
High resolution limit [Å] | 1.548 | 4.200 | 1.548 |
Rmerge | 0.158 | 0.098 | 0.507 |
Rmeas | 0.188 | 0.117 | 0.604 |
Rpim | 0.100 | 0.064 | 0.325 |
Total number of observations | 127548 | ||
Number of reflections | 37901 | 1973 | 1827 |
<I/σ(I)> | 3.2643 | 5.986 | 1.0276 |
Completeness [%] | 99.7 | ||
Redundancy | 3.3653 | 3.3163 | 3.3952 |
CC(1/2) | 0.977 | 0.977 | 0.695 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO |