6O3I

Crystal Structure of Human IDO1 bound to navoximod (NLG-919)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	85.062, 90.224, 130.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.170 - 2.690
R-factor	0.2187
Rwork	0.216
R-free	0.26390
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.060	85.060	2.830
High resolution limit [Å]	2.680	8.480	2.680
Rmerge	0.059	0.023	0.631
Rmeas	0.064	0.025	0.689
Rpim	0.025	0.010	0.273
Number of reflections	28655	1022	4130
<I/σ(I)>	20.6
Completeness [%]	99.6	99.2	99.9
Redundancy	6.4	5.5	6.2
CC(1/2)	0.999	1.000	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M Bis Tris propane pH 6.5, 20% PEG 3350, 0.2 M potassium thiocyanate