9B17

Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN1 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	143.610, 154.014, 88.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.290 - 2.650
Rwork	0.190
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.402
Data reduction software	autoPROC (1.0.5 20211020)
Data scaling software	STARANISO (2.3.79)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.290	34.290	3.006
High resolution limit [Å]	2.648	8.511	2.648
Rmerge	0.107	0.029	0.879
Rmeas	0.121	0.033	0.981
Rpim	0.054	0.015	0.432
Total number of observations	174706	8477	9213
Number of reflections	36145	1807	1808
<I/σ(I)>	10.89	34.33	1.84
Completeness [%]	92.7	96	62.2
Completeness (spherical) [%]	62.4	96.0	10.0
Completeness (ellipsoidal) [%]	92.7	96.0	62.2
Redundancy	4.83	4.69	5.1
CC(1/2)	0.998	0.999	0.611
Anomalous completeness (spherical)	60.6	96.6	9.5
Anomalous completeness	91.5	96.6	61.9
Anomalous redundancy	2.6	2.7	2.7
CC(ano)	-0.058	-0.159	0.002
|DANO|/σ(DANO)	0.8	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.647 Å	1.000, 1.000, 1.000
3.153 Å	0.000, 0.000, 0.000
3.348 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

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