5SMI
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z71580604
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 | 2022-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.682, 68.341, 138.651 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.330 - 2.080 |
| R-factor | 0.2713 |
| Rwork | 0.268 |
| R-free | 0.32900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.602 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 138.670 | 138.670 | 2.140 |
| High resolution limit [Å] | 2.080 | 9.070 | 2.080 |
| Rmerge | 0.325 | 0.060 | 4.185 |
| Rmeas | 0.352 | 0.068 | 4.516 |
| Rpim | 0.134 | 0.031 | 1.686 |
| Total number of observations | 266027 | 3162 | 20930 |
| Number of reflections | 39310 | ||
| <I/σ(I)> | 5.4 | 38.5 | 0.4 |
| Completeness [%] | 99.8 | 99.9 | 97.8 |
| Redundancy | 6.8 | 5.5 | 7.1 |
| CC(1/2) | 0.948 | 0.813 | 0.336 |
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 |
