8CJK

Crystal structure of human tryptophan hydroxylase 1 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	2016-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	46.960, 57.875, 59.054
Unit cell angles	90.00, 97.74, 90.00

Refinement procedure

Resolution	41.149 - 1.459
R-factor	0.155720294446
Rwork	0.155
R-free	0.18398
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.289
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]	41.150	1.511
High resolution limit [Å]	1.459	1.459
Rmerge	0.063	0.847
Number of reflections	54099	5279
<I/σ(I)>	13.36	1.58
Completeness [%]	99.0	96.63
Redundancy	3.7
CC(1/2)	0.999	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	27% PEG 3350, 0.2 M NaCl