5RST
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332673
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 | 88.671, 88.671, 39.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.340 - 1.000 |
R-factor | 0.1542 |
Rwork | 0.153 |
R-free | 0.16940 |
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 | 0.059 | 0.048 | 0.800 |
Rmeas | 0.064 | 0.052 | 0.890 |
Total number of observations | 1042411 | ||
Number of reflections | 162875 | 6313 | 25364 |
<I/σ(I)> | 12.64 | 35.59 | 1.31 |
Completeness [%] | 99.3 | 99.6 | 95.9 |
Redundancy | 6.4 | 6.721 | 5.174 |
CC(1/2) | 0.998 | 0.996 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |