8W1H

Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PYN3 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)	0.979310
Spacegroup name	P 21 21 2
Unit cell lengths	143.804, 154.754, 88.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.410 - 2.100
Rwork	0.203
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.431
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]	154.750	154.750	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.041	0.033	1.528
Rmeas	0.049	0.039	1.803
Rpim	0.026	0.020	0.948
Number of reflections	115256	814	5632
<I/σ(I)>	17.4
Completeness [%]	99.9
Redundancy	6.6	5.8	7
CC(1/2)	0.999	0.998	0.477

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