5RVU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002506130

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	139.020, 29.630, 37.850
Unit cell angles	90.00, 103.21, 90.00

Refinement procedure

Resolution	36.850 - 1.200
R-factor	0.1672
Rwork	0.166
R-free	0.18770
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]	36.850	36.850	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.117	0.044	1.315
Rmeas	0.139	0.053	1.587
Total number of observations	149115
Number of reflections	44340	566	2836
<I/σ(I)>	6.31	23.67	0.87
Completeness [%]	93.5	96.9	80.5
Redundancy	3.363	3.221	3.047
CC(1/2)	0.996	0.997	0.417

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