6MFL

Structure of siderophore binding protein BauB bound to a complex between two molecules of acinetobactin and ferric iron.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	113
Detector technology	PIXEL
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	37.762, 137.055, 56.208
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	56.208 - 1.900
R-factor	0.1715
Rwork	0.169
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gfv
RMSD bond length	0.011
RMSD bond angle	1.118
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.000	2.040	2.000
High resolution limit [Å]	1.900	1.990	1.900
Rmerge	0.178	0.581	0.570
Rmeas	0.204		0.204
Rpim	0.056	0.450	0.076
Number of reflections	44580	2610	37928
<I/σ(I)>	11.6	2.2	6.7
Completeness [%]	99.2	91.1	90.5
Redundancy	7.8	3	6.4
CC(1/2)	0.970	0.419	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	287	25% PEG MME 5k, 50 mM MES
1	VAPOR DIFFUSION, HANGING DROP	6	287	25% PEG MME 5k, 50 mM MES
2	VAPOR DIFFUSION, HANGING DROP	8	287	34% PEG 4k, 100 mM EPPS