5RSV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465

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	88.521, 88.521, 39.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 1.030
R-factor	0.1635
Rwork	0.163
R-free	0.17950
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]	39.590	39.590	1.090
High resolution limit [Å]	1.030	3.090	1.030
Rmerge	0.054	0.035	1.474
Rmeas	0.058	0.037	1.608
Total number of observations	972363
Number of reflections	149288	5777	23945
<I/σ(I)>	12.33	44.52	0.95
Completeness [%]	99.9	99.6	99.7
Redundancy	6.513	6.765	6.277
CC(1/2)	0.999	0.999	0.679

Crystallization Conditions

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