5RSQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490

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	88.617, 88.617, 39.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.310 - 1.000
R-factor	0.1573
Rwork	0.157
R-free	0.16990
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]	44.310	44.310	1.060
High resolution limit [Å]	1.000	3.000	1.000
Rmerge	0.051	0.041	1.200
Rmeas	0.055	0.044	1.330
Total number of observations	1048160
Number of reflections	161093	6286	24165
<I/σ(I)>	14.24	45.19	1.02
Completeness [%]	98.4	99.5	91.7
Redundancy	6.507	6.892	5.377
CC(1/2)	0.999	0.998	0.765

Crystallization Conditions

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