5SPO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.689, 88.689, 39.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.050
R-factor	0.1355
Rwork	0.135
R-free	0.15200
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]	39.660	39.660	1.110
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.032	0.022	0.381
Rmeas	0.035	0.024	0.416
Total number of observations	930143
Number of reflections	142712	5518	22922
<I/σ(I)>	24.89	75.16	4.24
Completeness [%]	99.8	99.5	99.7
Redundancy	6.518	6.372	6.338
CC(1/2)	1.000	0.999	0.968

Crystallization Conditions

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