4W5I

Crystal structure of human tankyrase 2 in complex with 1-methyl-7-phenyl-1,2,3,4,5,6-hexahydro-1,6- naphthyridin-5-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92000
Spacegroup name	C 2 2 21
Unit cell lengths	91.550, 98.120, 119.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.180 - 1.950
R-factor	0.1639
Rwork	0.162
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.409
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.132	0.057	0.864
Rmeas	0.144	0.062	0.935
Total number of observations	263766
Number of reflections	39384	489	2893
<I/σ(I)>	9.87	25.98	2.15
Completeness [%]	99.8	96.4	100
Redundancy	6.7		6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5