5SSM
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers
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 | 88.688, 88.688, 39.291 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.920 - 1.150 |
R-factor | 0.1391 |
Rwork | 0.138 |
R-free | 0.15610 |
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] | 35.920 | 35.920 | 1.220 |
High resolution limit [Å] | 1.150 | 3.430 | 1.150 |
Rmerge | 0.042 | 0.033 | 0.225 |
Rmeas | 0.045 | 0.036 | 0.244 |
Total number of observations | 733599 | ||
Number of reflections | 108448 | 4227 | 17387 |
<I/σ(I)> | 21.54 | 49.66 | 5.93 |
Completeness [%] | 99.4 | 99.2 | 99.3 |
Redundancy | 6.765 | 6.826 | 6.73 |
CC(1/2) | 0.999 | 0.999 | 0.988 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |