4F1Q

Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-08
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	C 2 2 21
Unit cell lengths	82.676, 144.986, 83.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.240 - 2.800
R-factor	0.22368
Rwork	0.217
R-free	0.28256
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f1l
RMSD bond length	0.011
RMSD bond angle	1.262
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	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.214	0.881
Number of reflections	12656
<I/σ(I)>	12.1	3.6
Completeness [%]	99.7	99.6
Redundancy	10.9	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	293	19% PEG 3350, 0.19M NaNO3, 0.1M Bis-tris, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K