5SP3
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.77492 |
Spacegroup name | P 43 |
Unit cell lengths | 88.854, 88.854, 39.593 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.430 - 1.010 |
R-factor | 0.142 |
Rwork | 0.141 |
R-free | 0.15980 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.430 | 44.430 | 1.070 |
High resolution limit [Å] | 1.010 | 3.020 | 1.010 |
Rmerge | 0.074 | 0.057 | 1.740 |
Rmeas | 0.080 | 0.061 | 1.895 |
Total number of observations | 1082589 | ||
Number of reflections | 162007 | 6260 | 25647 |
<I/σ(I)> | 10.14 | 32.11 | 0.81 |
Completeness [%] | 99.6 | 99.8 | 97.8 |
Redundancy | 6.682 | 6.744 | 6.343 |
CC(1/2) | 0.998 | 0.997 | 0.577 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |