1O82

X-RAY STRUCTURE OF BACTERIOCIN AS-48 AT PH 4.5. SULPHATE BOUND FORM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	120
Spacegroup name	I 2 2 2
Unit cell lengths	79.473, 83.405, 99.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.460
R-factor	0.209
Rwork	0.208
R-free	0.22350 *
Structure solution method	SIRAS
RMSD bond length	0.009 *
RMSD bond angle	1.260 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.240 *	1.540
High resolution limit [Å]	1.460	1.460
Rmerge	0.064	0.287
Number of reflections	54856
<I/σ(I)>	6.1	2.4
Completeness [%]	94.6	94.6
Redundancy	4.0 *	3.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5 *		0.2 M AMMONIUM SULFATE, 0.1 SODIUM ACETATE TRIHYDRATE PH 4.5, 12% W/V POLYETHYLENE GLYCOL 4000AS-48 10 MG/ML

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)	pH7.5
3	1	reservoir	ammonium sulfate	0.2 (M)
4	1	reservoir	sodium acetate trihydrate	0.1 (M)	pH4.5
5	1	reservoir	PEG4000	15 (%(w/v))
6	1	reservoir	sodium-Hepes	0.1 (M)	pH7.5
7	1	reservoir	mono-sodium dihydrogen phosphate	0.8 (M)