9BBP
SARS-CoV-2 Mpro in complex with compound 12d 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 | 2021-09-23 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.642, 64.190, 104.816 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.850 - 1.810 |
| R-factor | 0.2001 |
| Rwork | 0.197 |
| R-free | 0.23660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.078 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 105.180 | 1.890 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.128 | 1.467 |
| Number of reflections | 28406 | 4112 |
| <I/σ(I)> | 9.6 | 1.4 |
| Completeness [%] | 94.6 | 95 |
| Redundancy | 7.8 | |
| CC(1/2) | 0.993 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.2 M Sodium Formate, 20% w/v Polyethylene glycol 3350 |
