8W2K

Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3F 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	144.081, 154.840, 88.757
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.540 - 2.450
Rwork	0.199
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.556
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]	154.840	154.840	2.500
High resolution limit [Å]	2.450	12.000	2.450
Rmerge	0.067	0.029	1.330
Rmeas	0.080	0.035	1.607
Rpim	0.043	0.018	0.887
Number of reflections	73492	726	4443
<I/σ(I)>	12.6
Completeness [%]	99.8
Redundancy	6.1	5.7	5.3
CC(1/2)	0.999	0.998	0.484

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