5SM5
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434807
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 | 67.774, 68.054, 138.403 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.200 - 1.950 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.24920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7qgi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.526 |
| 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] | 69.210 | 69.210 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.930 | 1.950 |
| Rmerge | 0.231 | 0.060 | 3.403 |
| Rmeas | 0.250 | 0.068 | 3.706 |
| Rpim | 0.096 | 0.031 | 1.451 |
| Total number of observations | 321369 | 3262 | 21181 |
| Number of reflections | 47501 | ||
| <I/σ(I)> | 6.3 | 37.9 | 0.4 |
| Completeness [%] | 100.0 | 99.9 | 99.7 |
| Redundancy | 6.8 | 5.5 | 6.4 |
| CC(1/2) | 0.950 | 0.774 | 0.299 |
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 |
