7IRI
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B12a (dataset 1) from the F2X-Entry library screening campaign, data used for ground state calculation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-01-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 36.675, 36.675, 142.532 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.660 - 1.630 |
| R-factor | 0.20812 |
| Rwork | 0.206 |
| R-free | 0.25167 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.535 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.670 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.072 | 3.903 |
| Rmeas | 0.075 | 4.073 |
| Rpim | 0.022 | 1.151 |
| Total number of observations | 151885 | 7907 |
| Number of reflections | 13038 | 647 |
| <I/σ(I)> | 15.9 | 0.3 |
| Completeness [%] | 100.0 | |
| Redundancy | 11.6 | 12.2 |
| CC(1/2) | 1.000 | 0.236 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding. |
