5EWK

Scabin toxin from Streptomyces Scabies in complex with inhibitor PJ34

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	2015-07-15
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	87.470, 61.180, 38.030
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	37.410 - 1.600
R-factor	0.1549
Rwork	0.154
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5daz
RMSD bond length	0.009
RMSD bond angle	1.049
Data scaling software	XDS
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.410	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.029	0.510
Number of reflections	26018
<I/σ(I)>	23.33	2.56
Completeness [%]	100.0	100
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M MES, pH 6.5, 15% w/v PEG400