5SM3
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z943693514
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 | 67.708, 68.101, 138.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.300 - 2.198 |
R-factor | 0.259 |
Rwork | 0.257 |
R-free | 0.30560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7qgi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
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] | 69.290 | 69.290 | 2.270 |
High resolution limit [Å] | 2.200 | 9.060 | 2.200 |
Rmerge | 0.308 | 0.069 | 2.941 |
Rmeas | 0.335 | 0.078 | 3.176 |
Rpim | 0.128 | 0.035 | 1.191 |
Total number of observations | 224128 | 3155 | 19578 |
Number of reflections | 33370 | ||
<I/σ(I)> | 4.8 | 24.5 | 0.6 |
Completeness [%] | 99.8 | 99.9 | 97.5 |
Redundancy | 6.7 | 5.5 | 7 |
CC(1/2) | 0.963 | 0.844 | 0.415 |
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 |