4J22

Tankyrase 2 in complex with 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	277
Detector technology	CCD
Collection date	2012-02-10
Detector	ADSC QUANTUM 315r
Spacegroup name	C 2 2 21
Unit cell lengths	94.158, 95.919, 116.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	116.270 - 2.120
R-factor	0.1968
Rwork	0.194
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kr7
RMSD bond length	0.023
RMSD bond angle	1.921
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	116.270
High resolution limit [Å]	2.100
Number of reflections	30105

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapour diffusion, hanging drop	8.5	277	17% PEG 3350, 0.2M Ammonium sulphate, 0.1M Tris pH 8.5, vapour diffusion, hanging drop, temperature 277K