5SS5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.641, 88.641, 39.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.150
R-factor	0.141
Rwork	0.140
R-free	0.16070
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]	39.640	39.640	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.049	0.037	0.442
Rmeas	0.053	0.041	0.480
Total number of observations	722101
Number of reflections	107641	4197	17292
<I/σ(I)>	15.66	41.51	2.88
Completeness [%]	99.6	99.5	99.5
Redundancy	6.708	6.777	6.685
CC(1/2)	0.999	0.998	0.962

Crystallization Conditions

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