5XSU

novel orally efficacious inhibitors complexed with PARP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	103.670, 107.270, 142.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.714 - 2.400
R-factor	0.2227
Rwork	0.221
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhy
RMSD bond length	0.008
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.714	48.714	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.072	0.034	0.530
Rmeas	0.084	0.040	0.617
Total number of observations	463165
Number of reflections	120032	1323	8885
<I/σ(I)>	13.6	35.19	2.83
Completeness [%]	100.0	98.4	100
Redundancy	3.859	3.766	3.862
CC(1/2)	0.998	0.998	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4