9HFY
Crystal structure of SARS CoV-2 3CLpro (Mpro) with ALG-097078
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 | 2020-09-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.000040 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.283, 99.039, 59.080 |
| Unit cell angles | 90.00, 108.19, 90.00 |
Refinement procedure
| Resolution | 56.128 - 1.282 |
| R-factor | 0.1736 |
| Rwork | 0.173 |
| R-free | 0.18960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.704 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.128 | 1.304 |
| High resolution limit [Å] | 1.282 | 1.282 |
| Rmerge | 0.037 | 0.689 |
| Rpim | 0.020 | 0.504 |
| Number of reflections | 145163 | 4652 |
| <I/σ(I)> | 15.9 | 1.3 |
| Completeness [%] | 94.0 | 60.3 |
| Redundancy | 4 | 2.5 |
| CC(1/2) | 0.999 | 0.609 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.25 | 293 | PEG 2000 MME, Bis-Tris |
