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