5ECE

Tankyrase 1 with Phthalazinone 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	54.970, 59.980, 77.190
Unit cell angles	86.21, 78.89, 89.06

Refinement procedure

Resolution	44.000 - 2.200
R-factor	0.1833
Rwork	0.181
R-free	0.22370
RMSD bond length	0.010
RMSD bond angle	1.070
Data scaling software	SCALA (3.2.21)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.593	75.593	2.320
High resolution limit [Å]	1.684	6.960	2.200
Rmerge	0.114	0.053	0.518
Rmeas	0.161
Rpim	0.114	0.053	0.518
Total number of observations	90715	2859	12000
Number of reflections	47363
<I/σ(I)>	7.1	17.6	2
Completeness [%]	96.7	98	89.5
Redundancy	1.9	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	25% PEG 3350, 0.1 M MES pH 6.5, 0.2 Sodium Acetate