5SM1
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z68277692
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 | 2022-02-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.739, 68.328, 138.512 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.100 - 1.941 |
| R-factor | 0.2307 |
| Rwork | 0.229 |
| R-free | 0.26040 |
| 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] | 138.540 | 138.540 | 1.990 |
| High resolution limit [Å] | 1.940 | 9.100 | 1.940 |
| Rmerge | 0.240 | 0.069 | 3.369 |
| Rmeas | 0.261 | 0.078 | 3.662 |
| Rpim | 0.099 | 0.035 | 1.422 |
| Total number of observations | 327111 | 3124 | 20609 |
| Number of reflections | 48328 | ||
| <I/σ(I)> | 6.2 | 39.9 | 0.4 |
| Completeness [%] | 99.9 | 99.9 | 99.1 |
| Redundancy | 6.8 | 5.5 | 6.5 |
| CC(1/2) | 0.958 | 0.753 | 0.289 |
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 |
