5NOB

Crystal structure of human tankyrase 2 in complex with OD336

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	40.580, 75.520, 148.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.330 - 1.850
R-factor	0.20334
Rwork	0.202
R-free	0.23657
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aeh
RMSD bond length	0.009
RMSD bond angle	1.285
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	7.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.187	1.815
Rmeas		2.019
Number of reflections	39641
<I/σ(I)>	8.94	1.03
Completeness [%]	99.6	99.51
Redundancy	6.4	5.2
CC(1/2)		0.369

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M TMAO, 0.1M Tris, 20% PEG 2000 MME