5SS1
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm
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 | 88.626, 88.626, 39.021 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.630 - 1.150 |
R-factor | 0.1627 |
Rwork | 0.161 |
R-free | 0.18710 |
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] | 39.630 | 39.630 | 1.220 |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.086 | 0.061 | 0.967 |
Rmeas | 0.093 | 0.066 | 1.050 |
Total number of observations | 713774 | ||
Number of reflections | 107713 | 4208 | 17264 |
<I/σ(I)> | 7.91 | 23.86 | 1.09 |
Completeness [%] | 99.9 | 99.9 | 99.6 |
Redundancy | 6.627 | 6.62 | 6.622 |
CC(1/2) | 0.998 | 0.997 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |