9BBY
SARS-CoV-2 Mpro in complex with compound 18b inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.659, 53.137, 45.403 |
| Unit cell angles | 90.00, 102.13, 90.00 |
Refinement procedure
| Resolution | 48.020 - 2.200 |
| R-factor | 0.2025 |
| Rwork | 0.197 |
| R-free | 0.25460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.588 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.980 | 2.100 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.070 | 1.892 |
| Rpim | 0.029 | 0.781 |
| Number of reflections | 17109 | 1320 |
| <I/σ(I)> | 13.8 | 1 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 7.6 | |
| CC(1/2) | 0.999 | 0.358 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Oxometalate, 0.1 M BES/TEA |
