5ZQO

Tankyrase-2 in complex with compound 1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-27
Detector	RAYONIX MX225HE
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	66.897, 66.897, 117.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 2.060
R-factor	0.165
Rwork	0.163
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kr7
RMSD bond length	0.008
RMSD bond angle	0.798
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	2.110
High resolution limit [Å]	2.060	2.060
Rmeas	0.158	1.166
Rpim	0.042	0.310
Number of reflections	17232	1285
<I/σ(I)>	15.1	2.6
Completeness [%]	99.9	99.1
Redundancy	14.2	13.9
CC(1/2)	0.998	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M Bis-Tris pH 6.5, 2% PEG MME 550, 1.8M ammonium sulfate