5SL0
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57260516
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.878, 68.365, 138.528 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.260 - 2.001 |
| R-factor | 0.2255 |
| Rwork | 0.224 |
| R-free | 0.25970 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 138.520 | 138.520 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
| Rmerge | 0.119 | 0.041 | 1.253 |
| Rmeas | 0.130 | 0.047 | 1.522 |
| Rpim | 0.053 | 0.021 | 0.836 |
| Total number of observations | 246828 | 3298 | 7956 |
| Number of reflections | 43259 | ||
| <I/σ(I)> | 10.4 | 37.9 | 0.7 |
| Completeness [%] | 97.7 | 99.9 | 80.3 |
| Redundancy | 5.7 | 5.6 | 3.1 |
| CC(1/2) | 0.991 | 0.966 | 0.343 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 278 | 1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic |
