7KHP
Acyl-enzyme intermediate structure of SARS-CoV-2 Mpro in complex with its C-terminal autoprocessing sequence.
Replaces: 7JOXExperimental 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 | 2020-05-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 124.316, 80.151, 63.237 |
| Unit cell angles | 90.00, 89.64, 90.00 |
Refinement procedure
| Resolution | 29.690 - 1.950 |
| R-factor | 0.2059 |
| Rwork | 0.204 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.733 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.700 | 29.690 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.950 | 1.950 |
| Rmerge | 0.046 | 0.024 | 1.687 |
| Rmeas | 0.055 | 0.029 | 1.989 |
| Rpim | 0.029 | 0.015 | 1.047 |
| Total number of observations | 1635 | 11171 | |
| Number of reflections | 44912 | 479 | 3154 |
| <I/σ(I)> | 10.8 | 40.3 | 0.7 |
| Completeness [%] | 99.6 | 96.8 | 99.7 |
| Redundancy | 3.4 | 3.4 | 3.5 |
| CC(1/2) | 0.999 | 0.999 | 0.353 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1M MES pH 6, 16-22% PEG 3350, 5% MPD |
