5EK4

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	2014-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	85.768, 92.357, 129.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.938 - 2.640
R-factor	0.1851
Rwork	0.183
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.008
RMSD bond angle	0.987
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	2.730
High resolution limit [Å]	2.640	5.680	2.640
Rmerge	0.071	0.038	0.448
Total number of observations	164703
Number of reflections	30572
<I/σ(I)>	17.9
Completeness [%]	98.7	96.6	99.5
Redundancy	5.4	5.1	5.4

Crystallization Conditions

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