5SM7
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1247413608
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 | 67.595, 67.858, 138.609 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.320 - 1.950 |
R-factor | 0.2381 |
Rwork | 0.237 |
R-free | 0.26750 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7qgi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.940 |
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] | 69.280 | 69.280 | 2.000 |
High resolution limit [Å] | 1.950 | 8.930 | 1.950 |
Rmerge | 0.248 | 0.064 | 3.801 |
Rmeas | 0.269 | 0.071 | 4.141 |
Rpim | 0.103 | 0.031 | 1.626 |
Total number of observations | 320235 | 3273 | 21017 |
Number of reflections | 47309 | ||
<I/σ(I)> | 6.2 | 42.4 | 0.3 |
Completeness [%] | 99.9 | 99.9 | 98.8 |
Redundancy | 6.8 | 5.6 | 6.4 |
CC(1/2) | 0.982 | 0.896 | 0.285 |
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 |