9HB7

Crystal structure of human tryptophan hydroxylase 2 in complex with inhibitor AG-01-128

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	2016-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 2
Unit cell lengths	101.144, 94.646, 88.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.323 - 2.955
R-factor	0.20687279127
Rwork	0.205
R-free	0.24388
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.047
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]	47.323	3.061
High resolution limit [Å]	2.955	2.960
Rmerge	0.100	1.497
Number of reflections	18356	1775
<I/σ(I)>	16.65
Completeness [%]	99.7
Redundancy	5.8
CC(1/2)	0.999	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG 3350, 200 mM sodium acetate, 0.1 M BisTrisPropane pH 7.0, 10% v/v ethylene glycol