5EK3

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	2014-07-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	85.745, 92.256, 129.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.822 - 2.209
R-factor	0.1864
Rwork	0.184
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.004
RMSD bond angle	0.724
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10_2152))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.054	0.033	0.551
Rmeas	0.061	0.037	0.629
Rpim	0.028	0.016	0.300
Total number of observations	223304
Number of reflections	50213
<I/σ(I)>	14.2
Completeness [%]	96.4	93.9	95.2
Redundancy	4.4	4.5	4.4
CC(1/2)		0.998	0.844

Crystallization Conditions

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