6MEA

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

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	33.614, 41.642, 59.783
Unit cell angles	73.16, 88.29, 88.25

Refinement procedure

Resolution	33.590 - 1.350
R-factor	0.1431
Rwork	0.142
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dus
RMSD bond length	0.007
RMSD bond angle	1.396
Data reduction software	XDS (Version Nov. 1, 2016)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.850	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.121	0.657
Rmeas	0.142	0.783
Rpim	0.074	0.421
Number of reflections	63312	2865
<I/σ(I)>	9.8	3
Completeness [%]	92.7	86.2
Redundancy	3.7	3.4
CC(1/2)	0.991	0.662

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