5SM4
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434944
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 | 68.540, 67.420, 138.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.260 - 2.160 |
| R-factor | 0.2306 |
| Rwork | 0.229 |
| R-free | 0.27050 |
| 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] | 69.260 | 69.260 | 2.220 |
| High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
| Rmerge | 0.275 | 0.056 | 3.216 |
| Rmeas | 0.299 | 0.062 | 3.476 |
| Rpim | 0.115 | 0.026 | 1.309 |
| Total number of observations | 235008 | 2467 | 17794 |
| Number of reflections | 35234 | ||
| <I/σ(I)> | 5.6 | 23.3 | 0.6 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 6.7 | 5.2 | 7 |
| CC(1/2) | 0.992 | 0.993 | 0.317 |
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 |
