7IDX
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal E12 (dataset 1) from the KIT 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 | 2023-05-02 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 36.577, 36.577, 141.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.480 - 1.820 |
| R-factor | 0.23585 |
| Rwork | 0.233 |
| R-free | 0.27940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.560 |
| 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] | 36.580 | 1.850 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.165 | 4.216 |
| Rmeas | 0.173 | 4.449 |
| Rpim | 0.051 | 1.384 |
| Total number of observations | 106400 | 4528 |
| Number of reflections | 9376 | 447 |
| <I/σ(I)> | 5.8 | 0.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 11.3 | 10.1 |
| CC(1/2) | 0.996 | 0.180 |
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. |
