6AA4

Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 4 2 2
Unit cell lengths	66.796, 66.796, 140.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.365 - 1.900
R-factor	0.2076
Rwork	0.206
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6aa3
RMSD bond length	0.008
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1-2155_1069: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	1.970
High resolution limit [Å]	1.900	1.900
Rpim	0.021	0.331
Number of reflections	12983	1254
<I/σ(I)>	23.2
Completeness [%]	99.8
Redundancy	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG3350, 1.8mM ZnSO4, 6% sucrose, 0.1M Bis-Tris pH 6.1