7FR0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452

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	88.718, 88.718, 39.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 1.150
R-factor	0.1278
Rwork	0.127
R-free	0.14510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.040
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]	44.359	44.359	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.064	0.053	0.235
Rmeas	0.070	0.058	0.255
Total number of observations	728350
Number of reflections	109217	4266	17336
<I/σ(I)>	14.37	30.02	4.18
Completeness [%]	99.7	99.8	98.4
CC(1/2)	0.998	0.997	0.980

Crystallization Conditions

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