5RT4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000051581

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	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.802, 88.802, 39.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.020
R-factor	0.1607
Rwork	0.160
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.030	36.030	1.090
High resolution limit [Å]	1.020	3.060	1.020
Rmerge	0.093	0.071	2.104
Rmeas	0.103	0.079	2.298
Total number of observations	978689
Number of reflections	151351	5788	23413
<I/σ(I)>	8.58	24.33	0.83
Completeness [%]	97.9	96.7	94.3
Redundancy	6.466	6.178	6.183
CC(1/2)	0.994	0.991	0.660

Crystallization Conditions

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