1DUA

CRYSTAL STRUCTURE OF EXFOLIATIVE TOXIN A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1997-01-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	47.138, 67.228, 47.999
Unit cell angles	90.00, 118.09, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.214
Rwork	0.214
R-free	0.25200
RMSD bond length	0.010
RMSD bond angle	1.510
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.111	0.457
Total number of observations	120765 *
Number of reflections	16248
<I/σ(I)>	13.4
Completeness [%]	92.0	61.5
Redundancy	7.5	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	16 *	PEG 8000 (23-26%), ammonium sulphate 0.2 M , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	sodium formate	3.5 (M)