6PU7

Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-31
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	86.427, 96.516, 127.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.000 - 2.430
R-factor	0.2017
Rwork	0.200
R-free	0.25030
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.148
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.000	2.680
High resolution limit [Å]	2.430	2.430
Rmerge	0.073	0.443
Rmeas	0.090	0.026
Number of reflections	39145	9974
<I/σ(I)>	11.41	2.61
Completeness [%]	95.6	97.1
Redundancy	2.8	2.8
CC(1/2)	0.997	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	unavailable