8TV6
SARS-CoV-2 Mac1 in complex with MDOLL-0169
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-11 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9655 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.216, 37.765, 64.085 |
| Unit cell angles | 95.59, 98.13, 90.44 |
Refinement procedure
| Resolution | 37.580 - 1.740 |
| R-factor | 0.17742 |
| Rwork | 0.175 |
| R-free | 0.22458 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.446 |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.580 | 1.800 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.460 | |
| Number of reflections | 27365 | 1499 |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 95.4 | 94.6 |
| Redundancy | 1.05 | |
| CC(1/2) | 0.990 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 0.1 M CHES pH 9.5, 32% PEG (v/v) 3000 |
