5DAZ

Crystal structure of Scabin, a mono-ADP-ribosyltransferase from Streptomyces scabies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-21
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	87.787, 61.075, 37.812
Unit cell angles	90.00, 99.64, 90.00

Refinement procedure

Resolution	43.270 - 1.450
R-factor	0.1668
Rwork	0.165
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb4
RMSD bond length	0.033
RMSD bond angle	2.810
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.273		1.540
High resolution limit [Å]	1.450	4.320	1.450
Rmerge	0.042	0.027	0.764
Rmeas	0.048	0.031	0.876
Total number of observations	141816
Number of reflections	33118	1355	4558
<I/σ(I)>	18.81	49.43	2.15
Completeness [%]	94.4	99	81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100 mM MES, pH 6.5, 15% PEG400