9UZ2

Crystal structure of the indoleamine 2,3-dioxygenagse 2 (IDO2) complexed with Cyanide ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 31 2 1
Unit cell lengths	197.505, 197.505, 93.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.700 - 2.550
R-factor	0.2067
Rwork	0.205
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.306
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.380	2.610
High resolution limit [Å]	2.550	2.550
Rmerge	0.111
Rmeas	0.121
Number of reflections	98295	9707
<I/σ(I)>	10.9	0.8
Completeness [%]	100.0
Redundancy	6.9
CC(1/2)	0.998	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 3350, Sodium citrate tribasic dihydrate