3MGA

2.4 Angstrom Crystal Structure of Ferric Enterobactin Esterase (fes) from Salmonella typhimurium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	52.489, 125.552, 66.606
Unit cell angles	90.00, 91.43, 90.00

Refinement procedure

Resolution	29.550 - 2.400
R-factor	0.19147
Rwork	0.189
R-free	0.24498
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.282
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CRANK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.088	0.610
Number of reflections	33389
<I/σ(I)>	23.5	2.61
Completeness [%]	98.7	99
Redundancy	5.3	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	Protein solution: 0.3M NaCl, 10mM HEPES (pH 7.5); Screen solution: 0.2M Sodium chloride, 0.1m Sodium citrate pH 5.6, 1% DMSO, 20% PEG3350, 0.3M NDSB, VAPOR DIFFUSION, HANGING DROP, temperature 295K