5SKZ
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57258487
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 | 67.681, 68.153, 138.486 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.240 - 1.960 |
| R-factor | 0.2163 |
| Rwork | 0.215 |
| R-free | 0.24400 |
| 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] | 138.490 | 138.490 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
| Rmerge | 0.127 | 0.043 | 1.243 |
| Rmeas | 0.140 | 0.048 | 1.557 |
| Rpim | 0.057 | 0.020 | 0.919 |
| Total number of observations | 251714 | 3307 | 6787 |
| Number of reflections | 46108 | ||
| <I/σ(I)> | 9.3 | 41.8 | 0.5 |
| Completeness [%] | 98.6 | 99.9 | 88.5 |
| Redundancy | 5.5 | 5.7 | 2.4 |
| CC(1/2) | 0.995 | 0.985 | 0.309 |
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 |
