7F6F

Crystal structure of metal-citrate-binding protein (MctA) of ABC transporter endogenously bound to Mg2+-citrate complex (Form II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-02-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	44.650, 100.870, 143.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.930 - 2.100
R-factor	0.1678
Rwork	0.165
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7f6e
RMSD bond length	0.014
RMSD bond angle	1.822
Data reduction software	MOSFLM (7.3.0)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.930	71.830	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.120	0.049	0.532
Rmeas	0.131	0.054	0.585
Rpim	0.053	0.023	0.240
Total number of observations		3309	17002
Number of reflections	38780	602	3095
<I/σ(I)>	10.1	21.3	3.1
Completeness [%]	99.8	99.8	99.2
Redundancy	5.8	5.5	5.5
CC(1/2)	0.994	0.989	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	0.2 M ammonium fluoride, 20% PEG 3350