6KPS

Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	85.693, 92.555, 130.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.744 - 2.249
R-factor	0.2058
Rwork	0.204
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ek3
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	4.840	2.330
High resolution limit [Å]	2.249	4.840	2.250
Rmerge	0.053	0.033	0.559
Rmeas	0.063	0.039	0.670
Rpim	0.033	0.021	0.362
Number of reflections	47893	4765	4738
<I/σ(I)>	12.3
Completeness [%]	96.1	90.6	96.7
Redundancy	3.3	3.3	3.1
CC(1/2)		0.998	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	PEG3350, Ammonium Fluoride, MES