8S60

Tankyrase 2 in complex with a quinazolin-4-one inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.920013
Spacegroup name	C 2 2 21
Unit cell lengths	90.419, 98.162, 119.579
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.324 - 1.801
Rwork	0.181
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.402
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.079	0.991
Rmeas	0.082	1.029
Number of reflections	49407	7875
<I/σ(I)>	17.75	2.11
Completeness [%]	100.0	99.9
Redundancy	13.54	13.88
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	100 mM Tris pH 8.5, 22% PEG3350, 200 mM Li2SO4, 250 mM NaCl, 20% glycerol