5SSM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers

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	2022-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.688, 88.688, 39.291
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.920 - 1.150
R-factor	0.1391
Rwork	0.138
R-free	0.15610
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.920	35.920	1.220
High resolution limit [Å]	1.150	3.430	1.150
Rmerge	0.042	0.033	0.225
Rmeas	0.045	0.036	0.244
Total number of observations	733599
Number of reflections	108448	4227	17387
<I/σ(I)>	21.54	49.66	5.93
Completeness [%]	99.4	99.2	99.3
Redundancy	6.765	6.826	6.73
CC(1/2)	0.999	0.999	0.988

Crystallization Conditions

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