5WN8

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	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-23
Detector	RAYONIX MX225HE
Wavelength(s)	0.91988
Spacegroup name	P 21 21 21
Unit cell lengths	86.735, 97.785, 128.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.500
R-factor	0.21535
Rwork	0.213
R-free	0.25182
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.007
RMSD bond angle	1.199
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]	29.690	2.565
High resolution limit [Å]	2.500	2.500
Rmerge	0.087	2.300
Rpim	0.023	0.610
Number of reflections	38582	5556
<I/σ(I)>	22.5	1.3
Completeness [%]	99.9	100
Redundancy	14.8	14.9
CC(1/2)	0.590	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	9.5	277	100 mM Sodium thiosulfate, 100 mM CAPS buffer pH 9.5, and 20% (w/v) PEG 8000