5KPQ

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	2015-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	48.628, 92.465, 163.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.920 - 2.550
R-factor	0.23537
Rwork	0.233
R-free	0.28195
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l6s
RMSD bond length	0.007
RMSD bond angle	1.164
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]	92.350
High resolution limit [Å]	2.550
Number of reflections	24926
<I/σ(I)>	23.5
Completeness [%]	99.9
Redundancy	11.8

Crystallization Conditions

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