8E4W
Crystal Structure of SARS CoV-2 Mpro mutant N142P with Pfizer Intravenous Inhibitor PF-00835231
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-26 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.057, 98.169, 58.791 |
| Unit cell angles | 90.00, 107.80, 90.00 |
Refinement procedure
| Resolution | 24.310 - 2.750 |
| R-factor | 0.1906 |
| Rwork | 0.188 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7l0d |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.740 |
| 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] | 24.310 | 2.848 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.181 | 0.667 |
| Rmeas | 0.203 | 0.763 |
| Rpim | 0.090 | 0.366 |
| Number of reflections | 15527 | 1525 |
| <I/σ(I)> | 8.06 | 2.1 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.1 | 4.3 |
| CC(1/2) | 0.977 | 0.706 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 293 | 10-20% (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5 |
