5RT3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000039281982

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	88.546, 88.546, 39.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.600 - 1.050
R-factor	0.1966
Rwork	0.196
R-free	0.21860
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]	39.600	39.600	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.091	0.069	1.881
Rmeas	0.099	0.074	2.045
Total number of observations	909448
Number of reflections	139511	5418	22276
<I/σ(I)>	6.59	23.62	0.59
Completeness [%]	99.8	99.8	99.2
Redundancy	6.519	6.762	6.485
CC(1/2)	0.998	0.996	0.575

Crystallization Conditions

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