5JM8

The structure of ATP-bound aerobactin synthetase IucA from a hypervirulent pathotype of Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	110
Detector technology	CCD
Collection date	2015-06-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	170.850, 96.630, 173.230
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	49.568 - 2.200
R-factor	0.2165
Rwork	0.214
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.019
Data reduction software	iMOSFLM
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.570	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.119	0.456
Number of reflections	283617
<I/σ(I)>	7.62	3.15
Completeness [%]	99.2	98.5
Redundancy	4	4
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	287	Cocktail: 15-32% PEG400, 100 mM MES pH 6.0 Drop Ratio: 1:1 Protein: 5.5 mg/mL