3L3M

PARP complexed with A927929

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	110
Detector technology	CCD
Collection date	2006-08-23
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 3 2 1
Unit cell lengths	94.205, 94.205, 68.856
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.600 - 2.500
R-factor	0.205
Rwork	0.202
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse PARP-A904051 structure
RMSD bond length	0.003
RMSD bond angle	0.760
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.600	2.650
High resolution limit [Å]	2.500	2.500
Number of reflections	12464
<I/σ(I)>	12	10.8
Completeness [%]	98.8	98.8
Redundancy	5.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	Protein Solution : PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT PH 7.5, 2 mM A861146 Well Solution : 0.8 M NaCl, 1.8M Ammonium Sulfate Crystals are soaked in well solution containing 1 mM A927929 from 0.1 M DMSO stock Cryoprotectant : 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K