44PS
6-conformation model of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-04-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.72920 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 139.820, 29.630, 37.960 |
| Unit cell angles | 90.00, 103.56, 90.00 |
Refinement procedure
| Resolution | 29.650 - 0.770 |
| R-factor | 0.0478 |
| Rwork | 0.047 |
| R-free | 0.06410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.025 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (2.0_5793) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.961 | 0.800 |
| High resolution limit [Å] | 0.730 | 0.770 |
| Rmerge | 0.117 | 15.598 |
| Number of reflections | 197980 | 17322 |
| <I/σ(I)> | 31.52 | |
| Completeness [%] | 93.0 | 97.25 |
| Redundancy | 60.805 | 21.54 |
| CC(1/2) | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000 |
