5RTG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673

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	2020-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.701, 88.701, 39.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.010
R-factor	0.1649
Rwork	0.164
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.670	39.670	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.077	0.053	1.583
Rmeas	0.084	0.058	1.735
Total number of observations	1010143
Number of reflections	159563	6181	25242
<I/σ(I)>	8.19	26.86	0.65
Completeness [%]	99.7	99.9	98.1
Redundancy	6.331	6.275	5.895
CC(1/2)	0.999	0.998	0.585

Crystallization Conditions

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