9BBZ
SARS-CoV-2 Mpro in complex with compound 18d 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 | 2022-11-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.788, 98.642, 58.956 |
| Unit cell angles | 90.00, 108.17, 90.00 |
Refinement procedure
| Resolution | 49.320 - 1.620 |
| R-factor | 0.1934 |
| Rwork | 0.193 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.921 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.740 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.040 | 0.581 |
| Rpim | 0.018 | 0.256 |
| Number of reflections | 77881 | 3879 |
| <I/σ(I)> | 21 | 2.2 |
| Completeness [%] | 99.5 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291.15 | 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256, 0.5 mM of each Divalent cation II |
