5RVV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197

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	133.330, 29.970, 37.650
Unit cell angles	90.00, 98.96, 90.00

Refinement procedure

Resolution	32.930 - 1.420
R-factor	0.1832
Rwork	0.181
R-free	0.21500
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]	32.930	32.930	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.063	0.023	1.359
Rmeas	0.076	0.028	1.622
Total number of observations	90842
Number of reflections	27397	349	2041
<I/σ(I)>	10.08	38.77	0.89
Completeness [%]	97.3	99.1	98.4
Redundancy	3.316	3.341	3.354
CC(1/2)	0.999	0.999	0.358

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