8VUG

Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PPN1 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	2023-02-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979320
Spacegroup name	P 21 21 2
Unit cell lengths	143.805, 154.925, 88.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.620 - 2.050
Rwork	0.194
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.468
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]	154.930	154.930	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.043	0.028	1.808
Rmeas	0.051	0.033	2.168
Rpim	0.027	0.018	1.172
Number of reflections	123426	866	5963
<I/σ(I)>	17.1
Completeness [%]	99.5
Redundancy	6.7	5.5	6.1
CC(1/2)	0.999	0.998	0.404

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