5SOO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) 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	88.813, 88.813, 39.443
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.050
R-factor	0.1416
Rwork	0.141
R-free	0.15740
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]	44.410	44.410	1.110
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.040	0.024	0.570
Rmeas	0.043	0.026	0.622
Total number of observations	917455
Number of reflections	142771	5528	22780
<I/σ(I)>	18.27	58.26	2.49
Completeness [%]	99.7	99.8	98.9
Redundancy	6.426	6.277	6.296
CC(1/2)	1.000	0.999	0.921

Crystallization Conditions

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