5SM6
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1899842917
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 | 67.360, 67.970, 137.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.980 - 2.290 |
R-factor | 0.2314 |
Rwork | 0.229 |
R-free | 0.27770 |
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] | 68.980 | 68.980 | 2.350 |
High resolution limit [Å] | 2.290 | 10.240 | 2.290 |
Rmerge | 0.285 | 0.074 | 3.602 |
Rmeas | 0.310 | 0.082 | 3.899 |
Rpim | 0.120 | 0.035 | 1.482 |
Total number of observations | 193467 | 2017 | 14537 |
Number of reflections | 29295 | ||
<I/σ(I)> | 4.9 | 17.1 | 0.5 |
Completeness [%] | 100.0 | 99 | 99.9 |
Redundancy | 6.6 | 5.1 | 6.9 |
CC(1/2) | 0.991 | 0.992 | 0.310 |
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 |