5RVQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002508153

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	139.350, 29.620, 37.910
Unit cell angles	90.00, 103.26, 90.00

Refinement procedure

Resolution	36.900 - 1.080
R-factor	0.1659
Rwork	0.165
R-free	0.18330
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]	36.900	36.900	1.110
High resolution limit [Å]	1.080	4.830	1.080
Rmerge	0.090	0.034	1.421
Rmeas	0.107	0.040	1.879
Total number of observations	168759
Number of reflections	51898	742	1373
<I/σ(I)>	7.66	30.52	0.64
Completeness [%]	79.7	94.3	29
Redundancy	3.252	3.282	2.231
CC(1/2)	0.998	0.998	0.310

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