7ITA
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal H04a (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 | 36.814, 36.814, 143.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.990 - 1.710 |
| R-factor | 0.21879 |
| Rwork | 0.216 |
| R-free | 0.26034 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.473 |
| 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] | 36.810 | 1.740 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.080 | 2.943 |
| Rmeas | 0.084 | 3.082 |
| Rpim | 0.024 | 0.900 |
| Total number of observations | 132056 | 6496 |
| Number of reflections | 11498 | 570 |
| <I/σ(I)> | 12.4 | 0.2 |
| Completeness [%] | 100.0 | |
| Redundancy | 11.5 | 11.4 |
| CC(1/2) | 1.000 | 0.313 |
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. |
