7Z2L

Crystal structure of L-Kynurenine in the active site of human Indoleamine-2,3-dioxygenase 1 (hIDO1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.980
Spacegroup name	P 21 21 2
Unit cell lengths	81.000, 116.280, 217.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.230 - 2.560
R-factor	0.1834
Rwork	0.180
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nge
RMSD bond length	0.009
RMSD bond angle	0.979
Data reduction software	XDS (1.19.2_4158)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.230	2.654
High resolution limit [Å]	2.560	2.562
Rpim	0.096	0.530
Number of reflections	66614	6308
<I/σ(I)>	13.33	2.22
Completeness [%]	99.2	93.96
Redundancy	13.6
CC(1/2)	0.998	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	Well : 0.1M Phosphate buffer, pH= 6.2, PEG 3350 = 16% Protein: 5mM Hepes, 200mM NaCl, 5mM DTT