7F6N

Crystal structure of metal-citrate-binding mutant (S26A) protein (MctA) of ABC transporter endogenously bound to Mg2+-citrate complex

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	2019-01-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	44.510, 142.920, 79.270
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	71.560 - 2.300
R-factor	0.1969
Rwork	0.195
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7f6e
RMSD bond length	0.011
RMSD bond angle	1.663
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]	77.940	77.940	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.186	0.126	0.528
Rmeas	0.211	0.143	0.601
Rpim	0.098	0.066	0.284
Total number of observations	194948	3351	19012
Number of reflections	43237	763	4260
<I/σ(I)>	7.7	13.2	2.9
Completeness [%]	100.0	99.9	100
Redundancy	4.5	4.4	4.5
CC(1/2)	0.974	0.980	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium fluoride, 20% PEG 3350