9XZ6
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13699
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-03 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.732, 52.847, 45.427 |
| Unit cell angles | 90.00, 102.56, 90.00 |
Refinement procedure
| Resolution | 47.760 - 2.470 |
| R-factor | 0.20818 |
| Rwork | 0.205 |
| R-free | 0.26161 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.075 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.500 |
| High resolution limit [Å] | 2.460 | 2.460 |
| Number of reflections | 9510 | 495 |
| <I/σ(I)> | 14.59 | 2.03 |
| Completeness [%] | 99.0 | 99.8 |
| Redundancy | 6.9 | 6.4 |
| CC(1/2) | 0.976 | 0.883 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.07 M Bis-Tris (pH 8.0), 25% (w/v) PEG 3350 |
