5SOL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,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	88.655, 88.655, 39.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.050
R-factor	0.147
Rwork	0.146
R-free	0.16280
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]	44.330	44.330	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.030	0.019	0.620
Rmeas	0.032	0.020	0.676
Total number of observations	933114
Number of reflections	142815	5504	22816
<I/σ(I)>	23.77	84.51	2.69
Completeness [%]	99.7	99.2	98.9
Redundancy	6.534	6.423	6.373
CC(1/2)	1.000	0.999	0.933

Crystallization Conditions

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