7FR4
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) 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 | 88.693, 88.693, 39.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.460 - 1.000 |
R-factor | 0.1391 |
Rwork | 0.138 |
R-free | 0.15760 |
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] | 44.347 | 44.347 | 1.060 |
High resolution limit [Å] | 1.000 | 3.000 | 1.000 |
Rmerge | 0.090 | 0.082 | 0.810 |
Rmeas | 0.097 | 0.089 | 0.878 |
Total number of observations | 1123497 | ||
Number of reflections | 164960 | 6395 | 26367 |
<I/σ(I)> | 9.74 | 23.29 | 1.61 |
Completeness [%] | 99.8 | 99.9 | 99.3 |
CC(1/2) | 0.996 | 0.994 | 0.861 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |