1DUE

CRYSTAL STRUCTURE OF EXFOLIATIVE TOXIN A S195A MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1998-01-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	47.002, 67.366, 48.076
Unit cell angles	90.00, 118.21, 90.00

Refinement procedure

Resolution	40.000 * - 2.000
R-factor	0.214
Rwork	0.214
R-free	0.23800
RMSD bond length	0.006
RMSD bond angle	24.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.109	0.456 *
Total number of observations	120003 *
Number of reflections	17178
<I/σ(I)>	11
Completeness [%]	94.0	97.1
Redundancy	7.1	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	16 *	PEG 8000, Ammonium sulphate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	Vapor diffusion *	6.5	16 *	PEG 8000, Ammonium sulphate, 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)