9TXU

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

This is a non-PDB format compatible entry.

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	41.680, 76.500, 149.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.660 - 2.350
Rwork	0.211
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.349
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]	41.660	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.205	1.098
Rmeas	0.211	1.145
Number of reflections	20593	1491
<I/σ(I)>	10.53	1.86
Completeness [%]	99.8	99.8
Redundancy	17.7	12.2
CC(1/2)	0.997	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