5RTB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965

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	88.644, 88.644, 39.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.040
R-factor	0.1697
Rwork	0.169
R-free	0.18650
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]	39.640	39.640	1.110
High resolution limit [Å]	1.040	3.120	1.040
Rmerge	0.090	0.067	1.895
Rmeas	0.098	0.072	2.063
Total number of observations	946242
Number of reflections	143448	5584	22878
<I/σ(I)>	6.92	24.07	0.59
Completeness [%]	99.2	99.7	98.4
Redundancy	6.596	6.884	6.41
CC(1/2)	0.997	0.996	0.621

Crystallization Conditions

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