6E42

CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and 4-Chlorophenyl imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	79.742, 197.878, 113.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.070 - 2.103
R-factor	0.2045
Rwork	0.203
R-free	0.23960
RMSD bond length	0.009
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.070	49.070	2.230
High resolution limit [Å]	2.100	6.260	2.100
Rmerge	0.063	0.028	0.657
Rmeas	0.073	0.033	0.769
Total number of observations	384588
Number of reflections	102848	4116	16272
<I/σ(I)>	12.22	33.51	1.92
Completeness [%]	98.4	96.5	97.5
Redundancy	3.739	3.549	3.604
CC(1/2)	0.998	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.2	298	0.1 M phosphate (pH 6.2), and 15% (w/v) PEG3350