9S1X

Crystal structure of human IDO1 in complex with iDeg-9

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 21 21 2
Unit cell lengths	106.750, 109.650, 36.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.770 - 2.000
R-factor	0.186
Rwork	0.183
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.151
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.770	48.770	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.309	0.069	2.621
Rmeas	0.321	0.073	2.723
Number of reflections	29330	386	2134
<I/σ(I)>	8.31
Completeness [%]	99.4
Redundancy	7.2
CC(1/2)	0.996	0.999	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.94	293	0.05 M MES, 37.57 % v/v PEG200