7XC4

Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin

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)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	60.006, 60.006, 184.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.115 - 2.100
R-factor	0.1812
Rwork	0.179
R-free	0.21390
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 (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	20439	1667
<I/σ(I)>	24
Completeness [%]	99.5
Redundancy	1.6
CC(1/2)	0.997	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	3.5 M sodium formate, pH 6.8, soaking the free-form crystals in 5 mM Oxaprozin buffer (50 mM molecule liquor in DMSO was diluted with the reservoir buffer)