8I7L

Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	87.110, 97.110, 128.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.555 - 2.800
R-factor	0.2713
Rwork	0.270
R-free	0.29330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.981
Data scaling software	SCALA
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.600	2.910
High resolution limit [Å]	2.800	2.800
Rmeas	0.145	1.400
Number of reflections	24091	2576
<I/σ(I)>	7.8
Completeness [%]	87.6
Redundancy	9.35

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1M NaS2O3, 0.1M CAPS (pH 10.3), 12% (w/v) PEG 8000