5SS9
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-1 |
Synchrotron site | SSRL |
Beamline | BL12-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.728, 88.728, 39.288 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.920 - 1.150 |
R-factor | 0.1457 |
Rwork | 0.145 |
R-free | 0.16650 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.920 | 35.920 | 1.220 |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.055 | 0.043 | 0.608 |
Rmeas | 0.059 | 0.047 | 0.660 |
Total number of observations | 727633 | ||
Number of reflections | 108110 | 4209 | 17355 |
<I/σ(I)> | 14.01 | 37.54 | 2.23 |
Completeness [%] | 99.6 | 99.5 | 99.6 |
Redundancy | 6.73 | 6.818 | 6.672 |
CC(1/2) | 0.999 | 0.998 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |