1O83

Crystal Structure of Bacteriocin AS-48 at pH 7.5, phosphate bound. Crystal form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	79.670, 83.880, 99.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.640
R-factor	0.195
Rwork	0.193
R-free	0.21480 *
Structure solution method	SIRAS
RMSD bond length	0.010 *
RMSD bond angle	1.314 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.430	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.085	0.518
Number of reflections	37078
<I/σ(I)>	19.43	1.4
Completeness [%]	90.0	90
Redundancy	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5		CRYSTAL WAS GROWN USING VAPOUR DIFFUSION TECHNIQUES FROM DROPS CONTAINING AS-48 (20 MG/ML) AND RESERVOIR SOLUTION (0.1 M HEPES-NA PH 7.5, 0.8 M MONO-SODIUM DIHYDROGEN PHOSPHATE) IN A 1:1 RATIO

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)