6E41

CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	80.916, 201.722, 114.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.250 - 2.291
R-factor	0.2055
Rwork	0.203
R-free	0.25060
RMSD bond length	0.015
RMSD bond angle	1.335
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]	55.250	55.250	2.430
High resolution limit [Å]	2.290	6.830	2.290
Rmerge	0.095	0.037	0.703
Rmeas	0.107	0.041	0.784
Total number of observations	409102
Number of reflections	83301	3431	12638
<I/σ(I)>	9.68	27.33	1.82
Completeness [%]	97.7	98.7	92.9
Redundancy	4.911	4.818	5.08
CC(1/2)	0.998	0.999	0.844

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