5SOM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (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	2020-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.736, 88.736, 39.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.050
R-factor	0.1384
Rwork	0.138
R-free	0.15560
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]	44.370	44.370	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.066	0.049	0.384
Rmeas	0.072	0.054	0.419
Total number of observations	919662
Number of reflections	143108	5539	22987
<I/σ(I)>	11.72	27.77	2.67
Completeness [%]	100.0	99.9	99.8
Redundancy	6.426	6.243	6.291
CC(1/2)	0.999	0.998	0.960

Crystallization Conditions

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