1PNZ

Crystal structure of ferric citrate transporter FecA in the unliganded form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-17
Detector	CUSTOM-MADE
Wavelength(s)	0.9791
Spacegroup name	P 21 21 2
Unit cell lengths	117.050, 88.459, 95.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.500
R-factor	0.223
Rwork	0.223
R-free	0.25500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB accession code 1KMO
RMSD bond length	0.006
RMSD bond angle	1.320 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.105	0.424 *
Total number of observations	242541 *
Number of reflections	34966 *	3411 *
<I/σ(I)>	19.8	5.3
Completeness [%]	99.9	100
Redundancy	7	7.03

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	22 *	PEG1000, LDAO, sodium acetate, 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 acetate	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))