5SOP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.736, 88.736, 39.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 1.050
R-factor	0.1574
Rwork	0.157
R-free	0.17360
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]	39.680	39.680	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.037	0.022	0.605
Rmeas	0.040	0.024	0.660
Total number of observations	920049
Number of reflections	142447	5512	22924
<I/σ(I)>	19.46	63.84	2.53
Completeness [%]	100.0	99.9	100
Redundancy	6.459	6.322	6.296
CC(1/2)	1.000	0.999	0.929

Crystallization Conditions

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