4KRS

Tankyrase-1 complexed with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2009-02-01
Detector	PSI PILATUS 6M
Spacegroup name	C 1 2 1
Unit cell lengths	124.594, 44.233, 87.845
Unit cell angles	90.00, 90.14, 90.00

Refinement procedure

Resolution	43.900 - 2.290
R-factor	0.2102
Rwork	0.207
R-free	0.26890
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.290	2.290
Rmerge	0.064	0.360
Number of reflections	21041
<I/σ(I)>	12.47	3.28
Completeness [%]	97.9	99.2
Redundancy	3.24	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	RESERVOIR SOLUTION: 15% PEG3350, 100MM BIS-TRIS PH 5.8, 320MM AMMONIUM SULFATE. PROTEIN SOLUTION: 20 MG/ML IN 25 MM TRIS PH 8.0, 200MM NACL, 1MM TCEP, 1MM PJ34. EQUAL VOLUMES (2 UL) OF RESERVIOR SOLUTION AND PROTEIN SOLUTION WERE MIXED AND SET AS HANGING DROPS. CRYSTALS WERE THEN MOVED INTO A SOAKING SOLUTION CONTAINING 18% PEG 3350, 320MM AMMONIUM SULFATE, 100MM BIS-TRIS, 0.2 MM INHIBITOR, VAPOR DIFFUSION, HANGING DROP, temperature 298K