1DT2

CRYSTAL STRUCTURE OF EXFOLIATIVE TOXIN B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-12-04
Detector	MARRESEARCH
Spacegroup name	I 41
Unit cell lengths	114.248, 114.248, 96.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.800
Rwork	0.224
R-free	0.25100
RMSD bond length	0.008
RMSD bond angle	1.450 *
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	20.000
High resolution limit [Å]	2.800	2.800
Rmerge	0.083	0.423
Total number of observations	66486 *
Number of reflections	13063
<I/σ(I)>	11.2
Completeness [%]	85.0 *	69 *
Redundancy	5.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8	16 *	NaFormate-no pH adjusted, so the pH should be around 8.0, 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)