7TB2
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-14 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.007, 79.432, 51.942 |
| Unit cell angles | 90.00, 114.66, 90.00 |
Refinement procedure
| Resolution | 24.370 - 1.800 |
| R-factor | 0.1891 |
| Rwork | 0.188 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7l0d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.105 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.370 | 1.864 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.023 | 0.179 |
| Rmeas | 0.033 | 0.254 |
| Rpim | 0.023 | 0.179 |
| Number of reflections | 33884 | 3375 |
| <I/σ(I)> | 19.45 | 3.36 |
| Completeness [%] | 98.9 | 99.14 |
| Redundancy | 2 | 2 |
| CC(1/2) | 0.999 | 0.942 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |
