7KQO

Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form)

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	2020-06-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03324
Spacegroup name	P 43
Unit cell lengths	88.720, 88.720, 39.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.850
R-factor	0.1211
Rwork	0.120
R-free	0.13840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NA
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.360	44.360	0.870
High resolution limit [Å]	0.850	3.800	0.850
Rmerge	0.043	0.033	1.848
Rmeas	0.048	0.036	2.215
Total number of observations	2357391
Number of reflections	270575	5942	39161
<I/σ(I)>	13.58	59.64	0.56
Completeness [%]	99.8	99.9	99.3
Redundancy	4.434	7.144	3.216
CC(1/2)	0.999	0.998	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES, 28% PEG 3000