7FR1
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928
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 | 88.679, 88.679, 39.388 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.000 - 1.150 |
R-factor | 0.1332 |
Rwork | 0.132 |
R-free | 0.15180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.040 |
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] | 44.339 | 44.339 | 1.220 |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.057 | 0.043 | 0.317 |
Rmeas | 0.062 | 0.046 | 0.344 |
Total number of observations | 723825 | ||
Number of reflections | 108553 | 4195 | 17356 |
<I/σ(I)> | 14.21 | 32.6 | 3.46 |
Completeness [%] | 99.2 | 98.4 | 98.7 |
CC(1/2) | 0.999 | 0.998 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |