4PJT

Structure of PARP1 catalytic domain bound to inhibitor BMN 673

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 21 21 21
Unit cell lengths	103.690, 108.150, 142.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.350
R-factor	0.19002
Rwork	0.188
R-free	0.22816
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uk0 3l3m
RMSD bond length	0.012
RMSD bond angle	1.461
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.940	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.079	0.479
Number of reflections	66890
<I/σ(I)>	17.2	3.8
Completeness [%]	99.6	99.4
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	298	2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2