8R5R

Structure of apo TDO with a bound inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	91.738, 132.906, 137.495
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.830 - 3.078
R-factor	0.228
Rwork	0.227
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.310	3.240
High resolution limit [Å]	3.080	3.080
Rmerge	0.171
Rpim	0.056
Number of reflections	27716	1386
<I/σ(I)>	9.8	1.3
Completeness [%]	95.2	60.6
Redundancy	9.8	8.6
CC(1/2)	0.998	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	5.3 mg/ml (124 uM) protein containing 2 mM AMT and 1 mM inhibitor Reservoir solution: Morpheus II condition F8 5%(w/v) PEG 20K, 25%(w/v) 1,1,1-tris(hydroxymethyl)propane, 1%(w/v) NDSB 195,0.02M of each Monosaccharide II, 0.1M BES/TEA pH 7.5