5RTD

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108

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	88.730, 88.730, 39.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.040
R-factor	0.1595
Rwork	0.159
R-free	0.17810
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]	44.370	44.370	1.110
High resolution limit [Å]	1.040	3.120	1.040
Rmerge	0.077	0.053	1.968
Rmeas	0.084	0.057	2.142
Total number of observations	952900
Number of reflections	145286	5654	23069
<I/σ(I)>	8.28	30.54	0.65
Completeness [%]	99.4	99.8	98.1
Redundancy	6.559	6.852	6.419
CC(1/2)	0.998	0.997	0.662

Crystallization Conditions

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