7IRA
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B05a (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 | 36.871, 36.871, 143.589 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.920 - 2.090 |
| R-factor | 0.20712 |
| Rwork | 0.204 |
| R-free | 0.26694 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.509 |
| 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] | 36.870 | 2.130 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.274 | 3.341 |
| Rmeas | 0.287 | 3.485 |
| Rpim | 0.084 | 0.978 |
| Total number of observations | 74555 | 3792 |
| Number of reflections | 6490 | 307 |
| <I/σ(I)> | 4.9 | 0.3 |
| Completeness [%] | 100.0 | |
| Redundancy | 11.5 | 12.4 |
| CC(1/2) | 0.996 | 0.326 |
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. |
