8T7Y
Structure of SARS CoV-2 main protease in complex with Chymostatin.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.12709 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.184, 105.231, 54.473 |
| Unit cell angles | 90.00, 101.59, 90.00 |
Refinement procedure
| Resolution | 53.360 - 1.780 |
| R-factor | 0.20143 |
| Rwork | 0.199 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.455 |
| Data reduction software | HKL-3000 |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.360 | 1.880 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.032 | 0.530 |
| Number of reflections | 49991 | 7970 |
| <I/σ(I)> | 20.83 | 2.89 |
| Completeness [%] | 96.9 | 97.3 |
| Redundancy | 3.3 | 3.27 |
| CC(1/2) | 0.999 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 1.8M Ammonium sulfate, 0.1% Bis-Tris ph 6.5, 2%v/v PEG monomethyl ether 550 |
