8A4Q
crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-09 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.908, 53.672, 44.777 |
| Unit cell angles | 90.00, 101.42, 90.00 |
Refinement procedure
| Resolution | 48.450 - 1.750 |
| R-factor | 0.1801 |
| Rwork | 0.178 |
| R-free | 0.21920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.833 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.450 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.100 | 1.086 |
| Rpim | 0.041 | 0.435 |
| Number of reflections | 26554 | 3816 |
| <I/σ(I)> | 11.1 | 1.8 |
| Completeness [%] | 98.1 | 96.8 |
| Redundancy | 6.9 | 7.1 |
| CC(1/2) | 0.998 | 0.656 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | PEG8000 |
