6MEN

Crystal structure of a Tylonycteris bat coronavirus HKU4 macrodomain in complex with adenosine diphosphate glucose (ADP-glucose)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-02
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.548, 41.691, 60.001
Unit cell angles	73.04, 88.37, 88.05

Refinement procedure

Resolution	29.210 - 1.500
R-factor	0.1747
Rwork	0.173
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mea
RMSD bond length	0.006
RMSD bond angle	1.683
Data reduction software	XDS (Version Nov. 1, 2016)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.860	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.129	1.284
Rmeas	0.139	1.382
Rpim	0.051	0.508
Total number of observations	371270
Number of reflections	49739	2476
<I/σ(I)>	9.1	1.9
Completeness [%]	99.9	100
Redundancy	7.5	7.4
CC(1/2)	0.995	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20-25% PEG3350, 0.1 M HEPES, pH 7.0-7.5, protein:ligand molar ratio 1:10