5RUU
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000438614
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 | 88.609, 88.609, 39.409 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.630 - 1.010 |
R-factor | 0.1769 |
Rwork | 0.176 |
R-free | 0.19080 |
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] | 39.630 | 39.630 | 1.070 |
High resolution limit [Å] | 1.010 | 3.020 | 1.010 |
Rmerge | 0.059 | 0.036 | 1.795 |
Rmeas | 0.064 | 0.039 | 1.965 |
Total number of observations | 1020425 | ||
Number of reflections | 159833 | 6195 | 25327 |
<I/σ(I)> | 10.99 | 40.79 | 0.79 |
Completeness [%] | 99.7 | 99.9 | 98.2 |
Redundancy | 6.384 | 6.233 | 5.983 |
CC(1/2) | 0.999 | 0.999 | 0.595 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |