5RUS
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388081
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 | 88.673, 88.673, 39.473 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.340 - 1.000 |
R-factor | 0.1495 |
Rwork | 0.149 |
R-free | 0.16090 |
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] | 44.340 | 44.340 | 1.060 |
High resolution limit [Å] | 1.000 | 3.000 | 1.000 |
Rmerge | 0.061 | 0.045 | 0.640 |
Rmeas | 0.067 | 0.049 | 0.703 |
Total number of observations | 1038683 | ||
Number of reflections | 163810 | 6392 | 25159 |
<I/σ(I)> | 11.97 | 32.4 | 1.76 |
Completeness [%] | 99.1 | 99.8 | 94.6 |
Redundancy | 6.341 | 6.271 | 5.806 |
CC(1/2) | 0.999 | 0.998 | 0.886 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |