5ETW

Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue

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	IMAGE PLATE
Collection date	2014-12-06
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	85.674, 91.432, 128.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.740 - 2.700
R-factor	0.19
Rwork	0.189
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.007
RMSD bond angle	0.687
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2152)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.700	5.800	2.700
Rmerge	0.066	0.033	0.609
Rmeas	0.072	0.036	0.665
Rpim	0.029	0.015	0.263
Total number of observations	165990
Number of reflections	27758
<I/σ(I)>	14.3
Completeness [%]	97.6	92.7	99.2
Redundancy	6	5.4	6.2
CC(1/2)		0.999	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG, Ammonium Fluoride