6DPQ

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	2018-03-15
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	85.604, 96.565, 130.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.360 - 2.940
R-factor	0.19301
Rwork	0.191
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wn8
RMSD bond length	0.002
RMSD bond angle	0.515
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]	29.360	3.100
High resolution limit [Å]	2.940	2.940
Rmerge	0.123	2.043
Rpim	0.049	0.795
Number of reflections	23694	3373
<I/σ(I)>	9.2	1.1
Completeness [%]	99.9	100
Redundancy	7.4	7.5
CC(1/2)		0.330

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