5SP4
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572
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 | 2021-02-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.77487 |
Spacegroup name | P 43 |
Unit cell lengths | 88.670, 88.670, 39.254 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.650 - 1.060 |
R-factor | 0.1591 |
Rwork | 0.158 |
R-free | 0.17760 |
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] | 39.650 | 39.650 | 1.120 |
High resolution limit [Å] | 1.060 | 3.160 | 1.060 |
Rmerge | 0.113 | 0.095 | 1.342 |
Rmeas | 0.122 | 0.103 | 1.468 |
Total number of observations | 929802 | ||
Number of reflections | 139186 | 5416 | 22205 |
<I/σ(I)> | 6.87 | 18.81 | 0.69 |
Completeness [%] | 99.8 | 99.9 | 99 |
Redundancy | 6.68 | 7.043 | 6.185 |
CC(1/2) | 0.995 | 0.992 | 0.604 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 293 | 100 mM CHES, 28% PEG 3000 |