8CYZ
Crystal structure of SARS-CoV-2 Mpro with compound C4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.1806 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.430, 102.620, 102.220 |
| Unit cell angles | 90.00, 100.19, 90.00 |
Refinement procedure
| Resolution | 45.750 - 1.900 |
| R-factor | 0.2464 |
| Rwork | 0.245 |
| R-free | 0.27760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7joy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.546 |
| 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] | 45.750 | 45.710 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
| Rmerge | 0.185 | 0.037 | 2.473 |
| Rmeas | 0.201 | 0.040 | 2.687 |
| Rpim | 0.077 | 0.016 | 1.039 |
| Total number of observations | 4398 | 34773 | |
| Number of reflections | 107595 | 684 | 5325 |
| <I/σ(I)> | 7.1 | 29.5 | 0.8 |
| Completeness [%] | 99.8 | 98.5 | 99.7 |
| Redundancy | 6.8 | 6.4 | 6.5 |
| CC(1/2) | 0.997 | 0.999 | 0.464 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |
