7TA7
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-12 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.661, 96.401, 67.404 |
| Unit cell angles | 90.00, 103.16, 90.00 |
Refinement procedure
| Resolution | 23.400 - 2.280 |
| R-factor | 0.2072 |
| Rwork | 0.205 |
| R-free | 0.25450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7l0d |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.397 |
| 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] | 23.400 | 2.360 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.091 | 0.370 |
| Rmeas | 0.107 | 0.443 |
| Rpim | 0.056 | 0.240 |
| Number of reflections | 26383 | 2538 |
| <I/σ(I)> | 9.62 | 3.04 |
| Completeness [%] | 99.4 | 96.14 |
| Redundancy | 3.6 | 3.2 |
| CC(1/2) | 0.995 | 0.850 |
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 |
