4HLF

Crystal structure of Tankyrase 2 in complex with 7,3',4'-Trihydroxyflavone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	C 2 2 21
Unit cell lengths	91.400, 97.950, 118.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 2.150
R-factor	0.17237
Rwork	0.170
R-free	0.21133
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u9h
RMSD bond length	0.013
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.970	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.109	0.511
Number of reflections	29285
<I/σ(I)>	11.05	2.64
Completeness [%]	99.7	99.5
Redundancy	4.16	4.22

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