8AZD
Structure of SARS-CoV-2 NSP3 macrodomain in complex with ADPR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.534, 76.010, 82.848 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.350 - 2.000 |
R-factor | 0.2146 |
Rwork | 0.213 |
R-free | 0.25040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wen |
RMSD bond length | 0.007 |
RMSD bond angle | 0.895 |
Data reduction software | XDS (Version Jan 10, 2022) |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.350 | 2.072 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 26042 | 2553 |
<I/σ(I)> | 9.2 | 1.7 |
Completeness [%] | 99.4 | |
Redundancy | 33.1 | |
CC(1/2) | 0.983 | 0.915 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.2 | 291 | 1.8 M K2HPO4/NaH2PO4 |