8CYU
Crystal structure of SARS-CoV-2 Mpro with compound C5
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 | 67.290, 102.640, 102.200 |
| Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
| Resolution | 45.750 - 1.800 |
| R-factor | 0.2138 |
| Rwork | 0.212 |
| R-free | 0.24530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7joy |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.789 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 9.860 | 1.800 |
| Rmerge | 0.132 | 0.038 | 2.146 |
| Rmeas | 0.143 | 0.041 | 2.321 |
| Rpim | 0.055 | 0.016 | 0.876 |
| Total number of observations | 5031 | 42856 | |
| Number of reflections | 126257 | 803 | 6273 |
| <I/σ(I)> | 8.5 | 30.7 | 0.9 |
| Completeness [%] | 99.9 | 98.7 | 100 |
| Redundancy | 6.7 | 6.3 | 6.8 |
| CC(1/2) | 0.998 | 0.999 | 0.475 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |
