5SSJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT

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	88.660, 88.660, 39.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.080 - 1.150
R-factor	0.1284
Rwork	0.128
R-free	0.14630
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]	36.080	36.080	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.037	0.029	0.191
Rmeas	0.040	0.032	0.208
Total number of observations	732566
Number of reflections	108888	4238	17553
<I/σ(I)>	24.1	52.73	6.8
Completeness [%]	99.5	99.4	99.9
Redundancy	6.728	6.699	6.723
CC(1/2)	0.999	0.999	0.990

Crystallization Conditions

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