8DSU
Crystal Structure of SARS CoV-2 Mpro 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 | 2022-05-19 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.896, 98.937, 59.148 |
| Unit cell angles | 90.00, 107.62, 90.00 |
Refinement procedure
| Resolution | 27.570 - 1.860 |
| R-factor | 0.2069 |
| Rwork | 0.205 |
| R-free | 0.25430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7l0d |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.582 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER (1.19.2_4158) |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.570 | 1.926 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.047 | 0.640 |
| Rmeas | 0.053 | 0.766 |
| Rpim | 0.022 | 0.415 |
| Number of reflections | 50477 | 5011 |
| <I/σ(I)> | 19.97 | 1.85 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 4.8 | 3.2 |
| CC(1/2) | 0.999 | 0.738 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 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 |
