5SP0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827

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	88.783, 88.783, 39.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.050
R-factor	0.1303
Rwork	0.130
R-free	0.14650
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]	39.700	39.700	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.034	0.024	0.243
Rmeas	0.036	0.026	0.265
Total number of observations	932511
Number of reflections	143459	5550	22979
<I/σ(I)>	24.56	63.02	5.33
Completeness [%]	99.9	99.9	99.4
Redundancy	6.5	6.42	6.339
CC(1/2)	1.000	0.999	0.982

Crystallization Conditions

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