5SL1
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1273312153
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 | 68.247, 67.418, 138.738 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.880 - 2.383 |
| R-factor | 0.208 |
| Rwork | 0.205 |
| R-free | 0.26660 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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] | 69.420 | 69.420 | 2.470 |
| High resolution limit [Å] | 2.380 | 8.920 | 2.380 |
| Rmerge | 0.230 | 0.059 | 1.857 |
| Rmeas | 0.250 | 0.069 | 2.043 |
| Rpim | 0.096 | 0.033 | 0.833 |
| Total number of observations | 173686 | 3340 | 15524 |
| Number of reflections | 26048 | ||
| <I/σ(I)> | 8 | 39 | 1 |
| Completeness [%] | 99.2 | 99.8 | 97.7 |
| Redundancy | 6.7 | 5.7 | 5.9 |
| CC(1/2) | 0.926 | 0.653 | 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 |
