5SLJ
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1430613393
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 | 68.183, 67.638, 138.562 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.280 - 2.310 |
| R-factor | 0.1839 |
| Rwork | 0.181 |
| R-free | 0.24670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.620 |
| 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] | 69.290 | 69.290 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.148 | 0.045 | 0.720 |
| Rmeas | 0.161 | 0.050 | 0.781 |
| Rpim | 0.062 | 0.022 | 0.300 |
| Total number of observations | 189627 | 3189 | 18989 |
| Number of reflections | 29254 | ||
| <I/σ(I)> | 7.7 | 16.6 | 2.3 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 6.5 | 5.4 | 6.7 |
| CC(1/2) | 0.990 | 0.986 | 0.892 |
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 |
