5RV2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.761, 88.761, 39.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.010
R-factor	0.1815
Rwork	0.181
R-free	0.19740
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]	39.700	39.700	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.122	0.085	2.069
Rmeas	0.133	0.092	2.264
Total number of observations	1010823
Number of reflections	159689	6191	25112
<I/σ(I)>	5	16.96	0.44
Completeness [%]	99.5	100	97.4
Redundancy	6.33	6.158	6.012
CC(1/2)	0.996	0.995	0.579

Crystallization Conditions

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