5SMD
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z274575916
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 | 67.626, 67.900, 138.488 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.240 - 1.826 |
R-factor | 0.2375 |
Rwork | 0.236 |
R-free | 0.26290 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7qgi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.930 |
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] | 138.490 | 138.490 | 1.870 |
High resolution limit [Å] | 1.830 | 8.950 | 1.830 |
Rmerge | 0.204 | 0.048 | 5.212 |
Rmeas | 0.221 | 0.054 | 5.627 |
Rpim | 0.084 | 0.022 | 2.109 |
Total number of observations | 388379 | 3236 | 22964 |
Number of reflections | 57269 | ||
<I/σ(I)> | 7.7 | 42 | 0.4 |
Completeness [%] | 99.6 | 99.9 | 94.1 |
Redundancy | 6.8 | 5.5 | 7 |
CC(1/2) | 0.996 | 0.997 | 0.295 |
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 |