4PY4

Crystal structure of human poly(ADP-ribose) polymerase 14, catalytic domain in complex with an inhibitor XL2

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	2013-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97892
Spacegroup name	P 21 21 21
Unit cell lengths	44.580, 66.910, 144.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.123 - 2.760
R-factor	0.2035
Rwork	0.202
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f1l
RMSD bond length	0.009
RMSD bond angle	1.139
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.830
High resolution limit [Å]	2.760	2.760
Rmerge	0.120
Number of reflections	18644
<I/σ(I)>	7.73
Completeness [%]	86.7	91.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG3350, 0.2M Sodium-malonate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K