9XFR
The crystal structure of SARS-CoV-2 Main protease in complex with inhibitor FD2-12
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 289.15 |
| Detector technology | PIXEL |
| Collection date | 2025-09-27 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.206, 54.554, 45.263 |
| Unit cell angles | 90.00, 100.67, 90.00 |
Refinement procedure
| Resolution | 34.352 - 2.154 |
| R-factor | 0.2101 |
| Rwork | 0.208 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.081 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.16_3549: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.620 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 15544 | 1132 |
| <I/σ(I)> | 13.6 | |
| Completeness [%] | 98.9 | 96.2 |
| Redundancy | 6.8 | |
| CC(1/2) | 0.999 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 289.15 | 0.10% w/v n-Octyl-b-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3,350 |
