5SMB
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z419995480
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 | 67.708, 67.898, 138.629 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.310 - 2.181 |
| R-factor | 0.2361 |
| Rwork | 0.234 |
| R-free | 0.28020 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| 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] | 138.630 | 138.630 | 2.250 |
| High resolution limit [Å] | 2.180 | 8.720 | 2.180 |
| Rmerge | 0.305 | 0.052 | 3.264 |
| Rmeas | 0.331 | 0.059 | 3.523 |
| Rpim | 0.127 | 0.026 | 1.317 |
| Total number of observations | 228987 | 3549 | 21193 |
| Number of reflections | 34050 | ||
| <I/σ(I)> | 5.4 | 35.4 | 0.5 |
| Completeness [%] | 99.9 | 99.9 | 98.8 |
| Redundancy | 6.7 | 5.6 | 7 |
| CC(1/2) | 0.967 | 0.878 | 0.399 |
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 |
