9TXV

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	41.790, 76.430, 149.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.660 - 2.900
Rwork	0.198
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.481
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	2.980
High resolution limit [Å]	2.900	2.900
Rmerge	0.403	2.375
Rmeas	0.409	2.421
Number of reflections	11149	816
<I/σ(I)>	12.81	1.89
Completeness [%]	99.8	99.8
Redundancy	37.6	26.9
CC(1/2)	0.995	0.772

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