5RUE
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000922
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.88557 |
Spacegroup name | P 43 |
Unit cell lengths | 88.693, 88.693, 39.453 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.350 - 1.020 |
R-factor | 0.1652 |
Rwork | 0.164 |
R-free | 0.18300 |
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] | 44.350 | 44.350 | 1.080 |
High resolution limit [Å] | 1.020 | 3.060 | 1.020 |
Rmerge | 0.077 | 0.048 | 1.836 |
Rmeas | 0.084 | 0.052 | 2.003 |
Total number of observations | 991779 | ||
Number of reflections | 155360 | 6001 | 24762 |
<I/σ(I)> | 8.19 | 30.06 | 0.66 |
Completeness [%] | 99.8 | 99.9 | 98.9 |
Redundancy | 6.384 | 6.205 | 6.2 |
CC(1/2) | 0.999 | 0.998 | 0.570 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |