9S1W

Crystal structure of human IDO1 in complex with iDeg-7

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)	0.968
Spacegroup name	P 21 21 2
Unit cell lengths	106.020, 110.380, 36.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.790 - 2.100
R-factor	0.2023
Rwork	0.199
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.105
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]	47.790	47.790	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.399	0.066	3.020
Rmeas	0.415	0.069	3.140
Number of reflections	25664	342	1882
<I/σ(I)>	8.86
Completeness [%]	99.9
Redundancy	7.1
CC(1/2)	0.996	0.999	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	293	0.05 M MES, 37.57 % v/v PEG200