7FR0
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452
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 | 88.718, 88.718, 39.419 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.680 - 1.150 |
R-factor | 0.1278 |
Rwork | 0.127 |
R-free | 0.14510 |
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] | 44.359 | 44.359 | 1.220 |
High resolution limit [Å] | 1.150 | 3.440 | 1.150 |
Rmerge | 0.064 | 0.053 | 0.235 |
Rmeas | 0.070 | 0.058 | 0.255 |
Total number of observations | 728350 | ||
Number of reflections | 109217 | 4266 | 17336 |
<I/σ(I)> | 14.37 | 30.02 | 4.18 |
Completeness [%] | 99.7 | 99.8 | 98.4 |
CC(1/2) | 0.998 | 0.997 | 0.980 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |