3FHB

Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor 3-aminobenzoic acid

Replaces:  2PA9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98000
Spacegroup name	P 1 21 1
Unit cell lengths	55.240, 56.700, 56.480
Unit cell angles	90.00, 112.86, 90.00

Refinement procedure

Resolution	19.170 - 2.300
R-factor	0.1817
Rwork	0.178
R-free	0.25379
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.321
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.156	0.480
Number of reflections	14283
<I/σ(I)>	8.73	2.73
Completeness [%]	98.5	96.3
Redundancy	3.7	3.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	1.8 M DL-Malic acid, 0.1 M Bis-Tris propane - seeding, pH 7.0, VAPOR DIFFUSION, temperature 298K