5SMK
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 NSP14
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 | 2021-12-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.538, 68.093, 138.425 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.310 - 1.650 |
R-factor | 0.1919 |
Rwork | 0.191 |
R-free | 0.21730 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7qgi |
RMSD bond length | 0.009 |
RMSD bond angle | 1.481 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.213 | 69.213 | 1.851 |
High resolution limit [Å] | 1.655 | 5.807 | 1.655 |
Rmeas | 0.139 | 0.051 | 1.170 |
Rpim | 0.059 | 0.023 | 0.466 |
Total number of observations | 215420 | 9087 | 12110 |
Number of reflections | 39137 | ||
<I/σ(I)> | 9.1 | 22.8 | 1.6 |
Completeness [%] | 91.5 | 99.6 | 65.4 |
Redundancy | 5.5 | 4.6 | 6.2 |
CC(1/2) | 0.997 | 0.998 | 0.713 |
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 |