6UBP

Crystal structure of a photochemical intermediate of human indoleamine 2,3-dioxygenase 1 in complex with carbon monoxide and tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	86.944, 97.727, 130.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.340 - 2.950
R-factor	0.2175
Rwork	0.215
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wmu
RMSD bond length	0.002
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.340	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.098	2.015
Number of reflections	24106	3854
<I/σ(I)>	12.2	1.2
Completeness [%]	99.9	100
Redundancy	7.6	8
CC(1/2)	1.000	0.530

Crystallization Conditions

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