7TC4
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-13 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.783, 102.759, 67.594 |
| Unit cell angles | 90.00, 92.59, 90.00 |
Refinement procedure
| Resolution | 25.770 - 1.940 |
| R-factor | 0.1837 |
| Rwork | 0.182 |
| R-free | 0.22670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7l0d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.026 |
| 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] | 25.770 | 2.010 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.091 | 0.580 |
| Rmeas | 0.102 | 0.697 |
| Rpim | 0.045 | 0.382 |
| Number of reflections | 55231 | 5476 |
| <I/σ(I)> | 12.74 | 1.53 |
| Completeness [%] | 99.8 | |
| Redundancy | 4.8 | |
| CC(1/2) | 0.995 | 0.671 |
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 |
