6CXV

Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.18076
Spacegroup name	P 21 21 21
Unit cell lengths	88.660, 98.090, 126.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.21113
Rwork	0.208
R-free	0.26576
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.007
RMSD bond angle	1.174
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.570	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.100	1.476
Rmeas	0.130	1.931
Rpim	0.083	123.400
Number of reflections	34597	4141
<I/σ(I)>	8.7	0.9
Completeness [%]	99.7	99.4
Redundancy	4.5	4.6
CC(1/2)	0.996	0.280

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	10	277	0.1 M sodium thiosulfate, 0.1 M CAPS, pH 10, 20% PEG8000