7D1O
Crystal structure of SARS-Cov-2 main protease with narlaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.200, 54.050, 45.970 |
| Unit cell angles | 90.00, 101.61, 90.00 |
Refinement procedure
| Resolution | 55.440 - 1.780 |
| R-factor | 0.2241 |
| Rwork | 0.223 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bro |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.758 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.440 | 1.830 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Number of reflections | 26120 | 12843 |
| <I/σ(I)> | 16.8 | |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 6.6 | 6.7 |
| CC(1/2) | 0.999 | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG5000, 0.1M BIS-TRIS (PH=6.5) |
