9ASY
Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-22 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.312, 98.403, 58.498 |
| Unit cell angles | 90.00, 107.60, 90.00 |
Refinement procedure
| Resolution | 45.850 - 1.800 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.21860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.144 |
| 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] | 46.480 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.100 | 1.497 |
| Rmeas | 0.102 | 1.565 |
| Rpim | 0.023 | 0.451 |
| Total number of observations | 1022754 | 38197 |
| Number of reflections | 55315 | 3294 |
| <I/σ(I)> | 26.3 | 1.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 18.5 | 11.6 |
| CC(1/2) | 0.999 | 0.710 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 15% v/v PEG400, 100 mM MES, pH 6.0, 100 mM calcium acetate |
