9TXW

Catalytic domain of human tankyrase 2 in complex with benzamide adenine dinucleotide (BAD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 21
Unit cell lengths	41.860, 76.610, 148.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.455 - 2.300
Rwork	0.202
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.459
Data reduction software	XDS (Jan 19, 2025)
Data scaling software	XSCALE (Jan 19, 2025)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.455	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.348	1.988
Rmeas	0.352	2.014
Number of reflections	22048	1598
<I/σ(I)>	13.29	2.05
Completeness [%]	99.9	100
Redundancy	40.3	39.8
CC(1/2)	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	22% (w/v) PEG 3350, 0.2 M lithium sulfate, 0.1 M Tris, 1% (v/v) DMSO, 1 mM inhibitor