3ODC

Human PARP-1 zinc finger 2 (Zn2) bound to DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.99
Spacegroup name	P 31 2 1
Unit cell lengths	63.731, 63.731, 192.405
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.262 - 2.800
R-factor	0.195
Rwork	0.193
R-free	0.23980
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.6.2_432)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.092	0.036	0.717
Number of reflections	11845
<I/σ(I)>	8.3
Completeness [%]	99.9	98.7	100
Redundancy	8.1	7.1	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	1.36-1.42 M sodium citrate pH 6.5, vapor diffusion, temperature 298K