5RT2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008652361

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	88.690, 88.690, 39.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.000
R-factor	0.1582
Rwork	0.157
R-free	0.17440
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]	44.350	44.350	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.049	0.037	1.466
Rmeas	0.054	0.039	1.615
Total number of observations	1048671
Number of reflections	159914	6309	22825
<I/σ(I)>	13.9	47.03	0.87
Completeness [%]	97.1	99	86.2
Redundancy	6.558	6.911	5.701
CC(1/2)	0.999	0.999	0.659

Crystallization Conditions

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