7FR8
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (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 | 2022-07-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.77487 |
Spacegroup name | P 43 |
Unit cell lengths | 88.868, 88.868, 39.613 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.570 - 1.000 |
R-factor | 0.1407 |
Rwork | 0.140 |
R-free | 0.15580 |
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] | 39.743 | 39.743 | 1.060 |
High resolution limit [Å] | 1.000 | 3.000 | 1.000 |
Rmerge | 0.121 | 0.116 | 0.686 |
Rmeas | 0.131 | 0.125 | 0.745 |
Total number of observations | 1126601 | ||
Number of reflections | 165438 | 6414 | 26320 |
<I/σ(I)> | 7.71 | 16.79 | 1.52 |
Completeness [%] | 99.4 | 99.4 | 98.2 |
CC(1/2) | 0.992 | 0.987 | 0.907 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |