6KW7

Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12

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	MARRESEARCH
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	85.466, 91.982, 129.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.499 - 3.020
R-factor	0.2069
Rwork	0.204
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ek3
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.130
High resolution limit [Å]	3.005	6.490	3.020
Rmerge	0.068	0.035	0.497
Rmeas	0.075	0.039	0.547
Rpim	0.031	0.017	0.224
Number of reflections	20040	2026	2005
<I/σ(I)>	13.7
Completeness [%]	96.2	90.8	98
Redundancy	5.6	5.1	5.7
CC(1/2)		0.999	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	PEG3350, Ammonium Fluoride, MES