5XE1

Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with INCB14943

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	87.050, 97.380, 128.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 3.200
R-factor	0.23015
Rwork	0.228
R-free	0.27432
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ek3
RMSD bond length	0.010
RMSD bond angle	1.465
Data scaling software	Aimless (0.5.17)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.380	97.380	3.420
High resolution limit [Å]	3.200	9.050	3.200
Rmerge	0.145	0.057	0.890
Rmeas	0.157	0.061	0.973
Rpim	0.057	0.022	0.379
Total number of observations	122125	5836	19361
Number of reflections	18282
<I/σ(I)>	8.7	20.7	2
Completeness [%]	98.4	98.2	97.6
Redundancy	6.7	6.4	6
CC(1/2)	0.991	0.997	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.5	293	10% (w/v) PEG-8000, 0.1M CHES pH 9.5, 0.2M NaCl