5EK2

Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	86.005, 96.985, 131.206
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.487 - 2.680
R-factor	0.1738
Rwork	0.171
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.010
RMSD bond angle	1.065
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.2.05)
Refinement software	PHENIX ((1.10_2152))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.780
High resolution limit [Å]	2.680	5.760	2.680
Rmerge	0.060	0.025	0.497
Rmeas	0.071	0.030	0.591
Rpim	0.038	0.016	0.317
Total number of observations	100244
Number of reflections	30626
<I/σ(I)>	16.1
Completeness [%]	97.4	93.2	98.9
Redundancy	3.3	3.2	3.2
CC(1/2)		0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG, Ammonium Fluoride