5WRQ

Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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	2015-06-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	48.340, 92.360, 163.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.720 - 2.650
R-factor	0.25555
Rwork	0.253
R-free	0.29741
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	iMOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall
Low resolution limit [Å]	92.310
High resolution limit [Å]	2.030
Number of reflections	24427
<I/σ(I)>	17.7
Completeness [%]	99.9
Redundancy	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2.5M AMMONIUM SULFATE, 100mM TRIS