8A4T
crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-09 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | H 3 |
| Unit cell lengths | 170.002, 170.002, 54.107 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.600 - 2.500 |
| R-factor | 0.2115 |
| Rwork | 0.207 |
| R-free | 0.28940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.966 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.080 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.145 | 1.846 |
| Rpim | 0.047 | 0.608 |
| Number of reflections | 20163 | 2930 |
| <I/σ(I)> | 10.7 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.5 | 10.1 |
| CC(1/2) | 0.997 | 0.548 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | PEG8000 |
