7XC3

Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	59.924, 59.924, 184.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.990 - 1.700
R-factor	0.1975
Rwork	0.196
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w2g
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.990	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.154	0.848
Number of reflections	36862	3661
<I/σ(I)>	29	12
Completeness [%]	99.3	96.9
Redundancy	3.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	3.5 M sodium formate, pH 6.8