7MHP
Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K at high humidity
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] | 298 |
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 | 114.880, 54.736, 45.240 |
Unit cell angles | 90.00, 101.42, 90.00 |
Refinement procedure
Resolution | 56.300 - 2.001 |
R-factor | 0.1627 |
Rwork | 0.159 |
R-free | 0.22130 |
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 ((phenix.ensemble_refinement:1.19.2_4158)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.303 | 56.325 | 2.035 |
High resolution limit [Å] | 2.001 | 5.429 | 2.001 |
Rmerge | 0.178 | 0.072 | 1.708 |
Rmeas | 0.193 | 0.078 | 1.853 |
Rpim | 0.074 | 0.030 | 0.711 |
Total number of observations | 125878 | ||
Number of reflections | 18588 | 982 | 941 |
<I/σ(I)> | 6.2709 | 25.9184 | 0.5533 |
Completeness [%] | 99.0 | ||
Redundancy | 6.772 | 6.9043 | 6.6706 |
CC(1/2) | 0.989 | 0.980 | 0.376 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO |