7JP1
Structure of wild-type substrate free SARS-CoV-2 Mpro.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-27 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.186, 52.752, 44.575 |
| Unit cell angles | 90.00, 102.72, 90.00 |
Refinement procedure
| Resolution | 27.620 - 1.800 |
| R-factor | 0.1913 |
| Rwork | 0.189 |
| R-free | 0.23250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.013 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.620 | 27.600 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.064 | 0.048 | 0.501 |
| Rmeas | 0.077 | 0.056 | 0.663 |
| Rpim | 0.042 | 0.030 | 0.427 |
| Total number of observations | 651 | 2302 | |
| Number of reflections | 23130 | 203 | 1147 |
| <I/σ(I)> | 9.8 | 22.3 | 1.4 |
| Completeness [%] | 96.9 | 96.5 | 81.8 |
| Redundancy | 3.1 | 3.2 | 2 |
| CC(1/2) | 0.997 | 0.995 | 0.675 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES pH 6.5, 15-20% PEG 3350 |
