3SE2

Human poly(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with 6(5H)-phenanthridinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-02
Detector	RAYONIX MX225HE
Wavelength(s)	0.91841
Spacegroup name	P 65 2 2
Unit cell lengths	82.372, 82.372, 434.478
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.570 - 2.300
R-factor	0.21014
Rwork	0.208
R-free	0.25464
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3goy
RMSD bond length	0.012
RMSD bond angle	1.308
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.111	0.732
Number of reflections	40412
<I/σ(I)>	15.7	3.5
Completeness [%]	99.9	100
Redundancy	13.5	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG3350, 0.2M KSCN, 0.1M Bis-Tris-Propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K