6E40

Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric heme and Epacadostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	80.367, 200.144, 114.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.857 - 2.306
R-factor	0.21
Rwork	0.208
R-free	0.25370
RMSD bond length	0.013
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.857	46.857	2.450
High resolution limit [Å]	2.306	6.860	2.310
Rmerge	0.063	0.027	0.732
Rmeas	0.074	0.031	0.846
Number of reflections	81202	3245	12908
<I/σ(I)>	11.96	35.62	1.72
Completeness [%]	98.8	95.4	98.4
Redundancy	3.755	3.479	3.893
CC(1/2)	0.999	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.2	298	0.1 M phosphate (pH 6.2), and 15% (w/v) PEG3350