5SM4
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434944
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 | 68.540, 67.420, 138.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.260 - 2.160 |
R-factor | 0.2306 |
Rwork | 0.229 |
R-free | 0.27050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7qgi |
RMSD bond length | 0.008 |
RMSD bond angle | 0.950 |
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] | 69.260 | 69.260 | 2.220 |
High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
Rmerge | 0.275 | 0.056 | 3.216 |
Rmeas | 0.299 | 0.062 | 3.476 |
Rpim | 0.115 | 0.026 | 1.309 |
Total number of observations | 235008 | 2467 | 17794 |
Number of reflections | 35234 | ||
<I/σ(I)> | 5.6 | 23.3 | 0.6 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 6.7 | 5.2 | 7 |
CC(1/2) | 0.992 | 0.993 | 0.317 |
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 |