5SL5
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z32014663
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 | 68.280, 68.700, 138.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.860 - 2.360 |
| R-factor | 0.2251 |
| Rwork | 0.222 |
| R-free | 0.28060 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.940 |
| 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] | 48.860 | 48.860 | 2.420 |
| High resolution limit [Å] | 2.360 | 10.550 | 2.360 |
| Rmerge | 0.349 | 0.058 | 3.344 |
| Rmeas | 0.379 | 0.065 | 3.614 |
| Rpim | 0.146 | 0.029 | 1.363 |
| Total number of observations | 181567 | 1922 | 13611 |
| Number of reflections | 27504 | ||
| <I/σ(I)> | 4.9 | 18.2 | 0.7 |
| Completeness [%] | 99.7 | 98.7 | 99.5 |
| Redundancy | 6.6 | 5.1 | 6.9 |
| CC(1/2) | 0.985 | 0.995 | 0.250 |
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 |
