6E46

CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferrous heme and tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	79.916, 197.189, 115.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.297 - 2.090
R-factor	0.2095
Rwork	0.207
R-free	0.24740
RMSD bond length	0.009
RMSD bond angle	1.035
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]	49.297	49.297	2.210
High resolution limit [Å]	2.090	6.230	2.090
Rmerge	0.091	0.042	0.797
Rmeas	0.102	0.047	0.887
Total number of observations	536616
Number of reflections	108099	4378	17077
<I/σ(I)>	9.22	26.01	1.55
Completeness [%]	99.6	99.4	98.3
Redundancy	4.964	4.786	5.117
CC(1/2)	0.998	0.998	0.790

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