1PO0

Crystal structure of ferric citrate transporter FecA in complex with iron-free citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9180
Spacegroup name	P 21 21 2
Unit cell lengths	113.070, 89.310, 95.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.150
R-factor	0.233
Rwork	0.233
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB accession code 1KMO
RMSD bond length	0.007 *
RMSD bond angle	1.410 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.112	0.412 *
Total number of observations	215425 *
Number of reflections	54094 *	3498 *
<I/σ(I)>	10.5	2.3
Completeness [%]	98.0 *	90.1
Redundancy	4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	22 *	PEG1000, LDAO, sodium citrate, sodium chloride , pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG1000	11 (%(w/w))
2	1	reservoir		350 (mM)
3	1	reservoir	sodium citrate	0.025 (M)	pH5.5
4	1	drop	protein	15 (mg/ml)
5	1	drop	Tris-HCl	25 (mM)	pH8.0
6	1	drop	LDAO	0.1 (%)
7	1	drop		350 (mM)
8	1	drop	1,2,3-heptanetriol	3 (%(v/v))