9BC1
SARS-CoV-2 Mpro in complex with peptide mimetic inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-E |
| Synchrotron site | APS |
| Beamline | 21-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.210, 98.637, 59.136 |
| Unit cell angles | 90.00, 107.82, 90.00 |
Refinement procedure
| Resolution | 56.300 - 1.720 |
| R-factor | 0.1836 |
| Rwork | 0.183 |
| R-free | 0.19960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| 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] | 98.640 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.044 | 0.714 |
| Rpim | 0.021 | 0.350 |
| Number of reflections | 63943 | 3287 |
| <I/σ(I)> | 25.8 | 2.7 |
| Completeness [%] | 99.7 | |
| Redundancy | 10.2 | |
| CC(1/2) | 1.000 | 0.877 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 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, 0.1 M MOPSO/bis-tris |
