7KR0

Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.72920
Spacegroup name	C 1 2 1
Unit cell lengths	139.820, 29.630, 37.960
Unit cell angles	90.00, 103.56, 90.00

Refinement procedure

Resolution	67.961 - 0.770
R-factor	0.1103
Rwork	0.110
R-free	0.11720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wcf
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.961	67.961	0.750
High resolution limit [Å]	0.730	3.250	0.730
Rmerge	0.117	0.057	3.542
Rmeas	0.118	0.057
Total number of observations	12038211
Number of reflections	197980	2528	4983
<I/σ(I)>	31.52	154.75
Completeness [%]	93.0	99.8	31.7
Redundancy	60.805	123.854	6.145
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100 mM Tris, pH 8.5, 100 mM sodium acetate, 28% PEG4000