1JMK

Structural Basis for the Cyclization of the Lipopeptide Antibiotic Surfactin by the Thioesterase Domain SrfTE

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-04-25
Detector	ADSC QUANTUM 4
Wavelength(s)	0.95, 0.9799, 0.9807
Spacegroup name	P 21 21 21
Unit cell lengths	63.010, 76.370, 119.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.710
R-factor	0.222 *
Rwork	0.230
R-free	0.23600 *
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.269 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.770
High resolution limit [Å]	1.710	1.710
Rmerge	0.054 *	0.370 *
Total number of observations	663308 *
Number of reflections	62391	5717 *
Completeness [%]	98.8	92.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	19 *	1.8M Ammonium Sulfate, 0.1M HEPES 7.5, 2% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	7.5	19 *	1.8M Ammonium Sulfate, 0.1M HEPES 7.5, 2% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)	pH7.5
2	1	reservoir	ammonium sulfate	1.8 (M)
3	1	reservoir	MPD	2 (%)
4	1	drop	protein	10 (mg/ml)