8SK4
Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-13 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.510, 53.744, 45.594 |
| Unit cell angles | 90.00, 101.53, 90.00 |
Refinement procedure
| Resolution | 18.770 - 2.000 |
| R-factor | 0.1959 |
| Rwork | 0.194 |
| R-free | 0.23590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 56.100 | 56.100 | 2.100 |
| High resolution limit [Å] | 2.000 | 6.310 | 2.000 |
| Rmerge | 0.078 | 0.030 | 1.112 |
| Rmeas | 0.084 | 0.032 | 1.242 |
| Rpim | 0.031 | 0.012 | 0.542 |
| Total number of observations | 120409 | 4313 | 8386 |
| Number of reflections | 17088 | 616 | 1652 |
| <I/σ(I)> | 15.5 | 49.1 | 1.3 |
| Completeness [%] | 92.2 | 99.4 | 62.1 |
| Redundancy | 7 | 7 | 5.1 |
| CC(1/2) | 0.999 | 0.999 | 0.442 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 10mg/ml Covid-19Mpro (25 mM Hepes pH 7.5, 150 mM NaCl, 1 mM EDTA) was inhibited at 10X molar excess and incubated on ice for 1hr, solution was spun down for 10min at 10,000 rpm. Crystals were grown by hanging-drop vapor diffusion method at 18C. by mixing 1:1, 1:2 and 2:1 ratio of protein to well solution. Crystal grew out of well solution composed of 25% w/v Peg 1500, 100 mM MIB buffer pH 7.0, from PACT screen (Nextal Biotechnologies). |
