5SMH
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434938
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 | 67.990, 68.410, 138.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.190 - 2.640 |
| R-factor | 0.2141 |
| Rwork | 0.211 |
| R-free | 0.28040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| 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] | 138.380 | 138.380 | 2.710 |
| High resolution limit [Å] | 2.640 | 11.810 | 2.640 |
| Rmerge | 0.522 | 0.080 | 2.498 |
| Rmeas | 0.567 | 0.090 | 2.708 |
| Rpim | 0.219 | 0.039 | 1.038 |
| Total number of observations | 129239 | 1345 | 9524 |
| Number of reflections | 19653 | ||
| <I/σ(I)> | 4.6 | 14.4 | 0.8 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 6.6 | 4.9 | 6.7 |
| CC(1/2) | 0.953 | 0.991 | 0.229 |
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 |
