9IK2
The co-crystal structure of SARS-CoV-2 Mpro in complex with compound H109
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 106.223, 106.223, 82.382 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.590 - 1.800 |
| R-factor | 0.1847 |
| Rwork | 0.183 |
| R-free | 0.21180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.689 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | PHENIX (version 1.21) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.872 | |
| Number of reflections | 25943 | 25943 |
| <I/σ(I)> | 47.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 29.5 | |
| CC(1/2) | 0.954 | 0.955 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M MES monohydrate pH 6.0 and 20% w/v Polyethylene glycol monomethyl ether 2,000 |
