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 |
