7KR1

Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 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]	310
Detector technology	PIXEL
Collection date	2020-06-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03314
Spacegroup name	C 1 2 1
Unit cell lengths	134.837, 30.447, 37.878
Unit cell angles	90.00, 98.95, 90.00

Refinement procedure

Resolution	66.600 - 1.550
R-factor	0.1816
Rwork	0.180
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kr0
Data reduction software	DIALS (2.1.4)
Data scaling software	DIALS (2.1.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.600	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.193	3.870
Rpim	0.045	0.880
Number of reflections	22439	2242
<I/σ(I)>	9.07	0.51
Completeness [%]	100.0	99.96
Redundancy	19.6	19.9
CC(1/2)	0.999	0.399

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