5XSR

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 65 2 2
Unit cell lengths	94.080, 94.080, 225.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.040 - 2.300
R-factor	0.2134
Rwork	0.213
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhy
RMSD bond length	0.009
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.040	47.040	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.105	0.052	0.879
Rmeas	0.110	0.055	0.920
Number of reflections	49570	549	3648
<I/σ(I)>	15.41	34.38	3.27
Completeness [%]	100.0	98.6	100
Redundancy	11.495	11.077	11.582
CC(1/2)	0.999	0.999	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	80mM NaCl, 1.9M (NH4)2SO4