5SR0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers

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	2021-10-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88556
Spacegroup name	P 43
Unit cell lengths	88.766, 88.766, 39.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.050
R-factor	0.1415
Rwork	0.141
R-free	0.16030
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.700	39.700	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.084	0.060	0.594
Rmeas	0.092	0.066	0.650
Total number of observations	906898
Number of reflections	142578	5538	22724
<I/σ(I)>	8.35	21.94	1.39
Completeness [%]	99.8	99.9	98.9
Redundancy	6.361	6.203	6.244
CC(1/2)	0.998	0.997	0.893

Crystallization Conditions

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