7NIJ
SARS-CoV-2 main protease (Mpro) in a novel conformational state.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-13 |
Detector | DECTRIS PILATUS3 X 2M |
Wavelength(s) | 0.873130 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.069, 54.708, 44.843 |
Unit cell angles | 90.00, 101.30, 90.00 |
Refinement procedure
Resolution | 34.250 - 1.580 |
R-factor | 0.1784 |
Rwork | 0.177 |
R-free | 0.20310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.007 |
RMSD bond angle | 0.840 |
Data reduction software | XDS (VERSION Jan 31, 2020) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.440 | 55.440 | 1.610 |
High resolution limit [Å] | 1.580 | 8.650 | 1.580 |
Rmerge | 0.070 | 0.038 | 1.305 |
Rmeas | 0.081 | 0.045 | 1.505 |
Rpim | 0.040 | 0.024 | 0.739 |
Total number of observations | 145297 | 754 | 7276 |
Number of reflections | 36653 | 235 | 1847 |
<I/σ(I)> | 9.2 | 27.6 | 1 |
Completeness [%] | 99.4 | 94.9 | 99.5 |
Redundancy | 4 | 3.2 | 3.9 |
CC(1/2) | 0.998 | 0.996 | 0.357 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500 |