5RVS

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	132.440, 29.880, 37.260
Unit cell angles	90.00, 98.71, 90.00

Refinement procedure

Resolution	32.730 - 1.520
R-factor	0.1699
Rwork	0.167
R-free	0.22260
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]	32.730	32.730	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.080	0.036	1.415
Rmeas	0.096	0.043	1.710
Total number of observations	72669
Number of reflections	21944	282	1604
<I/σ(I)>	8.66	27.9	0.89
Completeness [%]	97.1	98.9	96.5
Redundancy	3.312	3.234	3.147
CC(1/2)	0.997	0.996	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM TRIS, 50 mM sodium acetate, 28% PEG 4000