6DPR

Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-17
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	85.534, 97.234, 128.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 3.200
R-factor	0.19876
Rwork	0.196
R-free	0.24151
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wmu
RMSD bond length	0.002
RMSD bond angle	0.668
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.500	3.370
High resolution limit [Å]	3.200	3.200
Rmerge	0.250	1.465
Rpim	0.101	0.588
Number of reflections	18253	1612
<I/σ(I)>	6.7	1.3
Completeness [%]	99.9	100
Redundancy	7.1	7.2
CC(1/2)	0.992	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	10	277	100 mM sodium thiosulfate, 100 mM CAPS, pH 10.0, 200 mM sodium chloride, 20% w/v PEG8000