5SP6
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.77488 |
Spacegroup name | P 43 |
Unit cell lengths | 88.377, 88.377, 38.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.520 - 1.070 |
R-factor | 0.174 |
Rwork | 0.172 |
R-free | 0.20420 |
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] | 39.520 | 39.520 | 1.140 |
High resolution limit [Å] | 1.070 | 3.200 | 1.070 |
Rmerge | 0.107 | 0.061 | 1.610 |
Rmeas | 0.116 | 0.066 | 1.767 |
Total number of observations | 825415 | ||
Number of reflections | 130600 | 5085 | 20802 |
<I/σ(I)> | 6.81 | 26.03 | 0.69 |
Completeness [%] | 99.4 | 99.8 | 98.4 |
Redundancy | 6.32 | 6.076 | 5.936 |
CC(1/2) | 0.997 | 0.996 | 0.481 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |