7E0T

Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2020-10-29
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	85.897, 97.105, 131.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.734 - 2.137
R-factor	0.215
Rwork	0.213
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5etw
RMSD bond length	0.016
RMSD bond angle	1.368
Data reduction software	AutoProcess
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.734	2.210
High resolution limit [Å]	2.130	2.130
Rmerge	0.158
Rmeas	0.165
Rpim	0.046
Number of reflections	60921	5262
<I/σ(I)>	7.9
Completeness [%]	98.5
Redundancy	12.5
CC(1/2)		0.252

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% to 23% PEG 8000, 0.2M ammonium acetate