9HFX
Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097558
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.999992 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.312, 53.102, 45.613 |
| Unit cell angles | 90.00, 103.30, 90.00 |
Refinement procedure
| Resolution | 55.620 - 1.960 |
| R-factor | 0.2147 |
| Rwork | 0.211 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.208 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.623 | 1.993 |
| High resolution limit [Å] | 1.959 | 1.959 |
| Rmerge | 0.098 | 0.989 |
| Rpim | 0.059 | 0.587 |
| Number of reflections | 18236 | 975 |
| <I/σ(I)> | 7.8 | 1.4 |
| Completeness [%] | 94.5 | 99.9 |
| Redundancy | 3.6 | 3.8 |
| CC(1/2) | 0.996 | 0.517 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | PCB, PEG 1500 |
