6WQF
Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2020-04-06 |
| Detector | DECTRIS EIGER2 X 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.065, 54.063, 113.601 |
| Unit cell angles | 90.00, 100.51, 90.00 |
Refinement procedure
| Resolution | 27.920 - 2.300 |
| R-factor | 0.182 |
| Rwork | 0.180 |
| R-free | 0.22960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6m03 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.444 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.920 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.110 | 0.621 |
| Rpim | 0.065 | 0.421 |
| Number of reflections | 11514 | 858 |
| <I/σ(I)> | 8.1 | 1.9 |
| Completeness [%] | 95.4 | 72.9 |
| Redundancy | 3.8 | 2.7 |
| CC(1/2) | 0.993 | 0.666 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | BIS-TRIS pH=6.5, 20% PEG3350 |
