8IGX
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-20 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.578, 62.831, 105.323 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.430 - 1.900 |
| R-factor | 0.1778 |
| Rwork | 0.176 |
| R-free | 0.21250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.897 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.991 | 0.055 | 1.117 |
| Total number of observations | 308615 | ||
| Number of reflections | 24550 | 4576 | 4577 |
| <I/σ(I)> | 2.5 | ||
| Completeness [%] | 99.7 | 98.9 | 99.8 |
| Redundancy | 6.7 | 6.9 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO |
