7U29
Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.520, 55.786, 114.225 |
| Unit cell angles | 90.00, 105.22, 90.00 |
Refinement procedure
| Resolution | 110.220 - 2.088 |
| R-factor | 0.2076 |
| Rwork | 0.204 |
| R-free | 0.26550 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.220 | 2.180 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.117 | 0.789 |
| Rpim | 0.075 | 0.499 |
| Number of reflections | 28383 | 1419 |
| <I/σ(I)> | 7.9 | 1.6 |
| Completeness [%] | 85.7 | 40.6 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.996 | 0.583 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20.0 %w/v PEG 3350 and 0.2071428571 M sodium sulfate decahydrate |
