4PJV

Structure of PARP2 catalytic domain bound to inhibitor BMN 673

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.097
Spacegroup name	P 1
Unit cell lengths	52.860, 57.740, 69.290
Unit cell angles	77.28, 79.99, 63.88

Refinement procedure

Resolution	67.330 - 2.500
R-factor	0.218
Rwork	0.214
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kcz
RMSD bond length	0.011
RMSD bond angle	1.462
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.330	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.123	0.457
Number of reflections	22773
<I/σ(I)>	7.02	1.8
Completeness [%]	91.9	91.3
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	289	(W/V) POLYETHYLENE GLYCOL 3350, 333 mM SODIUM CHLORIDE.