6A4I

Crystal Structure of human TDO inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-10
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	156.308, 144.106, 89.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	106.170 - 2.650
R-factor	0.2084
Rwork	0.205
R-free	0.26850
RMSD bond length	0.024
RMSD bond angle	2.318
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	106.170	50.000	2.700
High resolution limit [Å]	2.640	7.190	2.650
Rmerge	0.106	0.058	1.998
Rmeas	0.116	0.064	2.177
Rpim	0.046	0.026	0.857
Number of reflections	59452	3205	2955
<I/σ(I)>	8.1
Completeness [%]	99.9	99.7	100
Redundancy	6.4	5.9	6.4
CC(1/2)		0.996	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	18% PEG3350