5RT1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039810

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	88.672, 88.672, 39.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.000
R-factor	0.1498
Rwork	0.149
R-free	0.16270
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]	44.340	44.340	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.046	0.033	1.265
Rmeas	0.050	0.036	1.394
Total number of observations	1041881
Number of reflections	159845	6308	22835
<I/σ(I)>	14.89	49.46	1.03
Completeness [%]	97.2	99.1	86.2
Redundancy	6.518	6.769	5.687
CC(1/2)	0.999	0.999	0.718

Crystallization Conditions

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