5SSN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer

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	88.647, 88.647, 39.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 1.150
R-factor	0.1349
Rwork	0.134
R-free	0.15210
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]	29.550	29.550	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.045	0.035	0.245
Rmeas	0.049	0.038	0.267
Total number of observations	729375
Number of reflections	108253	4198	17388
<I/σ(I)>	19.13	44.95	4.94
Completeness [%]	99.4	99.1	99.3
Redundancy	6.738	6.809	6.717
CC(1/2)	0.999	0.999	0.986

Crystallization Conditions

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