6PZ1

Crystal Structure of human Indoleamine 2,3-Dioxygenase 1 in complex with PF-06840003 in Active Site and Si site

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	2018-02-19
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	87.479, 97.858, 131.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.650
R-factor	0.2225
Rwork	0.220
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wmu
RMSD bond length	0.003
RMSD bond angle	1.416
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.610	2.790
High resolution limit [Å]	2.650	2.650
Number of reflections	33561	4816
<I/σ(I)>	7.4	1
Completeness [%]	99.8	100
Redundancy	7.1
CC(1/2)	0.990	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	10	277	100 mM Sodium thiosulfate, 100 mM CAPS buffer pH 10.0, and 20% (w/v) PEG 8000