8XWR
Crystal structure of SARS-CoV-2 3CLpro-T21I/L50F double mutant with its peptidyl substrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-05 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.541 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.389, 79.119, 88.666 |
| Unit cell angles | 90.00, 96.79, 90.00 |
Refinement procedure
| Resolution | 29.910 - 1.700 |
| R-factor | 0.1761 |
| Rwork | 0.175 |
| R-free | 0.19740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | CrysalisPro (1.171.40.73a) |
| Data scaling software | CrysalisPro (1.171.40.73a) |
| Phasing software | PHENIX (1.19.1_4122) |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.910 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.056 | 0.229 |
| Rmeas | 0.058 | 0.251 |
| Rpim | 0.016 | 0.101 |
| Number of reflections | 41022 | 4089 |
| <I/σ(I)> | 34.91 | 6.44 |
| Completeness [%] | 100.0 | 99.98 |
| Redundancy | 12 | 6.1 |
| CC(1/2) | 1.000 | 0.973 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1 M Na3 citrate pH = 5.0, 18% w/v PEG 20K |
