5RUW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000045014941

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.763, 88.763, 39.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.000
R-factor	0.1576
Rwork	0.157
R-free	0.17130
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]	39.700	39.700	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.046	0.027	1.439
Rmeas	0.050	0.029	1.586
Total number of observations	1045409
Number of reflections	164625	6393	25909
<I/σ(I)>	13.96	53.2	0.94
Completeness [%]	99.6	99.9	97.3
Redundancy	6.35	6.292	5.623
CC(1/2)	1.000	0.999	0.626

Crystallization Conditions

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