6I8T

THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH AN ISOINDOLINONE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-25
Detector	Nonius Kappa CCD
Wavelength(s)	0.961
Spacegroup name	P 21 21 21
Unit cell lengths	58.181, 63.965, 97.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.420 - 2.100
R-factor	0.21519
Rwork	0.212
R-free	0.28025
RMSD bond length	0.006
RMSD bond angle	1.397
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.065	0.236
Number of reflections	21391
<I/σ(I)>	22	3.5
Completeness [%]	97.3	84.5
Redundancy	4.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277	20-25% PEG 550, 8% 2-propanol and 100 mM Tris-HCl pH 8.5