5RT9
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280
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 | 2020-07-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.742, 88.742, 39.392 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.690 - 1.010 |
R-factor | 0.1712 |
Rwork | 0.171 |
R-free | 0.18520 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS (0.94) |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.690 | 39.690 | 1.070 |
High resolution limit [Å] | 1.010 | 3.030 | 1.010 |
Rmerge | 0.055 | 0.041 | 1.866 |
Rmeas | 0.060 | 0.045 | 2.048 |
Total number of observations | 1027174 | ||
Number of reflections | 156482 | 6112 | 23700 |
<I/σ(I)> | 11.84 | 41.74 | 0.78 |
Completeness [%] | 98.4 | 99.3 | 92.8 |
Redundancy | 6.564 | 6.882 | 5.835 |
CC(1/2) | 0.998 | 0.997 | 0.679 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |