6E35

Crystal structure of human indoleamime 2,3-dioxygenase (IDO1) in complex with L-Trp and cyanide, Northeast Structural Genomics Target HR6160

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-20
Detector	MARRESEARCH
Wavelength(s)	0.97885
Spacegroup name	P 21 21 21
Unit cell lengths	85.770, 90.302, 136.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.697 - 2.411
R-factor	0.1876
Rwork	0.182
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.011
RMSD bond angle	1.159
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	COMO
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.697	2.490
High resolution limit [Å]	2.411	2.411
Rmerge	0.100	0.590
Number of reflections	38956	4088
<I/σ(I)>	27.4	2.7
Completeness [%]	94.7	99.5
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	277	Protein solution: IDO1 (45 mg/ml), 10 mM IDE, 1.5 mM L-Trp, 5 mM KCN in 10 mM MES (pH 6.5), and 25 mM NaCl. Precipitation Reagent: 20% (W/V) PEG 4000, 0.1 M Sodium Acetate (pH 5), and 0.1 M Ammonium chloride.