7NGE

Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the closed conformation

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	2020-07-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	81.360, 114.670, 219.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.870 - 2.300
R-factor	0.2162
Rwork	0.215
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a62
RMSD bond length	0.009
RMSD bond angle	1.126
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.870	2.384
High resolution limit [Å]	2.300	2.301
Rmerge	0.207	2.655
Rmeas	0.217	2.778
Rpim	0.063	0.810
Number of reflections	91724	8917
<I/σ(I)>	10.43	0.97
Completeness [%]	99.6	97.63
Redundancy	12.2	11.6
CC(1/2)	0.998	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	15.4% PEG 3350 0.1M Phosphate buffer pH 6.0 Protein : 5mM HEPES pH 7.4, 200mM NaCl, 5mM DTT