4HMH

Crystal structure of tankyrase 2 in complex with 7,3-dihydroxyflavone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-29
Detector	Platinum 135 CCD
Wavelength(s)	1.54058
Spacegroup name	P 41 21 2
Unit cell lengths	67.294, 67.294, 117.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.330 - 2.300
R-factor	0.21376
Rwork	0.208
R-free	0.26201
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u9h
RMSD bond length	0.011
RMSD bond angle	1.527
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.330	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.147	0.350
Number of reflections	12517
<I/σ(I)>	8.63	2.64
Completeness [%]	99.7	99.6
Redundancy	3.47	2.75

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 24 % PEG3350 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K