5RSW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835

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	88.663, 88.663, 39.455
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.000
R-factor	0.1632
Rwork	0.162
R-free	0.17740
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]	39.650	39.650	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.055	0.044	1.100
Rmeas	0.060	0.047	1.224
Total number of observations	1037618
Number of reflections	162472	6300	25104
<I/σ(I)>	12.24	37.24	0.95
Completeness [%]	99.1	99.4	95.1
Redundancy	6.386	6.641	5.206
CC(1/2)	0.998	0.997	0.721

Crystallization Conditions

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