8AZC

Structure of SARS-CoV-2 NSP3 macrodomain in the apo form

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	2021-08-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7999
Spacegroup name	C 1 2 1
Unit cell lengths	129.797, 30.170, 39.484
Unit cell angles	90.00, 96.76, 90.00

Refinement procedure

Resolution	35.400 - 0.930
R-factor	0.1431
Rwork	0.143
R-free	0.15310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wen
RMSD bond length	0.007
RMSD bond angle	1.195
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.400	0.963
High resolution limit [Å]	0.930	0.930
Number of reflections	100821	8769
<I/σ(I)>	15.51	3.37
Completeness [%]	98.6
Redundancy	2
CC(1/2)	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	291	1.8 M K2HPO4/NaH2PO4