5SSR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300

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	88.734, 88.734, 39.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.060 - 1.150
R-factor	0.1302
Rwork	0.129
R-free	0.14700
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]	36.060	36.060	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.051	0.040	0.289
Rmeas	0.055	0.043	0.315
Total number of observations	727244
Number of reflections	107771	4152	17378
<I/σ(I)>	16.78	39.64	4.03
Completeness [%]	98.8	97.6	99.2
Redundancy	6.748	6.817	6.742
CC(1/2)	0.999	0.999	0.979

Crystallization Conditions

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