4HHZ

Crystal structure of PARP catalytic domain in complex with novel inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-17
Detector	ADSC Quantum Q315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	103.020, 107.260, 142.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.431 - 2.720
R-factor	0.2068
Rwork	0.205
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gjw
RMSD bond length	0.010
RMSD bond angle	1.376
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.431		2.350
High resolution limit [Å]	2.220	6.600	2.220
Rmerge	0.180	0.016	0.016
Number of reflections	77829
<I/σ(I)>	7.2	19.24	1.05
Completeness [%]	99.1	99.5	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K