7IRB
PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 crystal B05b (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 | 36.678, 36.678, 141.189 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.520 - 1.270 |
| R-factor | 0.24669 |
| Rwork | 0.244 |
| R-free | 0.29195 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.614 |
| 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] | 36.680 | 1.290 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.161 | 3.030 |
| Rmeas | 0.168 | 3.168 |
| Rpim | 0.050 | 0.915 |
| Total number of observations | 303100 | 14964 |
| Number of reflections | 26618 | 1274 |
| <I/σ(I)> | 5.8 | 0.1 |
| Completeness [%] | 99.9 | |
| Redundancy | 11.4 | 11.7 |
| CC(1/2) | 0.997 | 0.254 |
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. |
