9HB8

Crystal structure of human tryptophan hydroxylase 2 in complex with inhibitor KM-06-098

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	100.507, 94.110, 87.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.050 - 2.896
R-factor	0.211228990568
Rwork	0.209
R-free	0.24862
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.050	3.000
High resolution limit [Å]	2.896	2.900
Rmerge	0.090	1.507
Number of reflections	19065	1849
<I/σ(I)>	15.54
Completeness [%]	99.5
Redundancy	6.2
CC(1/2)	0.999	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	17.5% w/v PEG 3350, 200 mM sodium acetate, 0.1 M BisTrisPropane pH 7.0, 10% v/v ethylene glycol