7XAR
Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.027, 63.362, 102.831 |
| Unit cell angles | 90.00, 90.40, 90.00 |
Refinement procedure
| Resolution | 47.070 - 1.600 |
| R-factor | 0.1746 |
| Rwork | 0.173 |
| R-free | 0.20640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.553 |
| Data reduction software | XDS (20210323) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.100 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.059 | 0.883 |
| Number of reflections | 79374 | 3908 |
| <I/σ(I)> | 18.3 | 2.2 |
| Completeness [%] | 99.5 | 98.6 |
| Redundancy | 6.8 | 7 |
| CC(1/2) | 0.999 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 8 mM Nickel chloride 80 mM TRIS (pH 8.5) 16% PEG-MME 2,000 20% Glycerol |
