9TXT

Catalytic domain of human tankyrase 2 in complex with a dual-site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	41.710, 76.300, 148.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.620 - 2.800
Rwork	0.197
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.425
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XSCALE (Jun 30, 2023)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.620	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.232	1.132
Rmeas	0.240	1.204
Number of reflections	12297	883
<I/σ(I)>	11.11	1.96
Completeness [%]	99.8	99.9
Redundancy	15.6	8.7
CC(1/2)	0.995	0.740

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