6R63

Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0358

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-20
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	90.910, 97.870, 119.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 2.894
R-factor	0.2384
Rwork	0.234
R-free	0.28650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.003
RMSD bond angle	0.676
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.450	3.070
High resolution limit [Å]	2.890	2.890
Rmeas	0.145
Number of reflections	24124	3692
<I/σ(I)>	10.92
Completeness [%]	99.0	95.8
Redundancy	7.976	7.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 1500, 0.1 M Tris pH 8.5, 0.15 M Potassium thiocyanate