11DU

Crystal structure of TDPr3 with substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97905
Spacegroup name	P 1 21 1
Unit cell lengths	31.763, 108.154, 93.754
Unit cell angles	90.00, 91.28, 90.00

Refinement procedure

Resolution	70.830 - 3.610
R-factor	0.2608
Rwork	0.257
R-free	0.29690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.586
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.150	3.950
High resolution limit [Å]	3.610	3.610
Rmerge	0.344	0.990
Rpim	0.153	0.433
Number of reflections	7227	1742
<I/σ(I)>	5.4	1.9
Completeness [%]	98.4	99.5
Redundancy	6.8	7
CC(1/2)	0.986	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.3 M Magnesium nitrate hexahydrate, 0.1 M Tris pH 8.0 and 23 % w/v PEG 2000