6WEY

High-resolution structure of the SARS-CoV-2 NSP3 Macro X domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	43.322, 54.424, 67.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.300 - 0.950
R-factor	0.1199
Rwork	0.119
R-free	0.13620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fav
RMSD bond length	0.009
RMSD bond angle	1.133
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.320	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.063	0.348
Rmeas	0.075	0.475
Rpim	0.039	0.320
Number of reflections	99442	4199
<I/σ(I)>	13.1	1.5
Completeness [%]	98.2	85
Redundancy	6.5	2.6
CC(1/2)	0.995	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Morpheus Screen D9 (0.12M Alcohols, 0.1M buffer system 3, pH 8.5, 30% PPT mix 1 [40% PEG 500 MME/20% PEG 20K])