5RSZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004218283

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.700, 88.700, 39.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.020
R-factor	0.1662
Rwork	0.166
R-free	0.18170
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]	44.350	44.350	1.090
High resolution limit [Å]	1.020	3.060	1.020
Rmerge	0.055	0.041	1.829
Rmeas	0.060	0.044	2.000
Total number of observations	1011506
Number of reflections	152375	5925	23802
<I/σ(I)>	12.52	44.83	0.93
Completeness [%]	98.9	99.4	95.9
Redundancy	6.638	6.991	6.073
CC(1/2)	0.999	0.998	0.677

Crystallization Conditions

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