9AT2

Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3 inhibitor

This is a non-PDB format compatible entry.

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	PIXEL
Collection date	2023-03-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979300
Spacegroup name	P 21 21 2
Unit cell lengths	144.042, 155.112, 88.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.672 - 2.250
Rwork	0.202
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.529
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	155.110	155.110	2.290
High resolution limit [Å]	2.250	12.320	2.250
Rmerge	0.058	0.038	1.451
Rmeas	0.069	0.045	1.741
Rpim	0.037	0.023	0.946
Number of reflections	94512	664	4618
<I/σ(I)>	12.7
Completeness [%]	99.9
Redundancy	6.5	5.7	6.2
CC(1/2)	0.999	0.997	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	50 mM Sodium Citrate pH 5.6, 2.0% Tacsimate pH 5.0, 5.0% PEG 3350