5WMU

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

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	89.301, 97.768, 125.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.650 - 2.400
R-factor	0.21604
Rwork	0.214
R-free	0.25791
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.007
RMSD bond angle	1.074
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]	38.700	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.046	1.080
Rpim	0.022	0.520
Number of reflections	43748	2899
<I/σ(I)>	17.4	1.6
Completeness [%]	99.8	98.3
Redundancy	6	6
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	10	277.15	100 mM Sodium thiosulfate, 100 mM pH 10.0 CAPS buffer, 20% (w/v) PEG 8000)