5XST

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	2012-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 65 2 2
Unit cell lengths	93.980, 93.980, 222.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.709 - 2.300
R-factor	0.203
Rwork	0.202
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhy
RMSD bond length	0.008
RMSD bond angle	0.960
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]	39.709	39.709	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.060	0.024	0.802
Rmeas	0.065	0.026	0.876
Number of reflections	48849	522	3609
<I/σ(I)>	17.95	43.51	2.26
Completeness [%]	99.9	94.6	99.9
Redundancy	6.32	5.724	6.36
CC(1/2)	0.999	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	80mM NaCl, 1.9M (NH4)2SO4