3L3L

PARP complexed with A906894

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	2005-10-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 3 2 1
Unit cell lengths	94.023, 94.023, 68.773
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.710 - 2.500
R-factor	0.214
Rwork	0.210
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse PARP-A904051 structure
RMSD bond length	0.008
RMSD bond angle	1.500
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]	81.400	2.650
High resolution limit [Å]	2.500	2.500
Number of reflections	12000
<I/σ(I)>	7.6	2.2
Completeness [%]	95.7	95.7
Redundancy	4.8	4

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, 2mM A861146 Well Solution : 0.8 M NaCl, 1.8 M Ammonium Sulfate Crystals are soaked in well solution containing 1mM A906894 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