6KOF

Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	85.423, 92.571, 130.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.679 - 2.263
R-factor	0.1962
Rwork	0.195
R-free	0.22730
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 (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	10.000	2.350
High resolution limit [Å]	2.263	4.880	2.270
Rmerge	0.058	0.034	0.585
Rmeas	0.066	0.038	0.658
Rpim	0.029	0.017	0.294
Number of reflections	46856	4684	4692
<I/σ(I)>	12.7
Completeness [%]	96.2	91.3	98.5
Redundancy	4.8	4.7	4.8
CC(1/2)		0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	PEG3350, Ammonium fluoride,MES