6E43

Crystal structure of human indoleamine 2,3-dioxygenase 1 (IDO1) in complex with a BMS-978587 analog

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	80.481, 195.388, 118.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.642 - 1.705
R-factor	0.1943
Rwork	0.194
R-free	0.23060
RMSD bond length	0.007
RMSD bond angle	0.900
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]	47.642	47.642	1.810
High resolution limit [Å]	1.705	5.090	1.710
Rmerge	0.062	0.039	0.825
Rmeas	0.071	0.045	0.941
Number of reflections	201224	7958	32025
<I/σ(I)>	11.52	30.67	1.46
Completeness [%]	99.2	98.2	98.7
Redundancy	4.435	4.336	4.355
CC(1/2)	0.998	0.997	0.721

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