5WMV

Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	89.092, 97.705, 127.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.880 - 2.600
R-factor	0.22248
Rwork	0.220
R-free	0.25998
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.007
RMSD bond angle	1.189
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.900	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.067	1.710
Rpim	0.030	0.820
Number of reflections	34774	4049
<I/σ(I)>	15.5	0.9
Completeness [%]	99.4	95.9
Redundancy	6	6.1
CC(1/2)	1.000	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	10	277	100 mM Sodium thiosulfate, 100 mM pH 10.0 CAPS buffer, and 20% (w/v) PEG 8000