7F6R

Crystal structure of metal-citrate-binding mutant (S164A) protein (MctA) of ABC transporter in apo state

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	2020-02-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	44.530, 108.070, 163.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.130 - 2.090
R-factor	0.1586
Rwork	0.156
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7f6e
RMSD bond length	0.016
RMSD bond angle	1.948
Data reduction software	MOSFLM (7.3.0)
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.130	81.990	2.150
High resolution limit [Å]	2.090	9.100	2.090
Rmerge	0.098	0.041	0.449
Rmeas	0.103	0.043	0.474
Rpim	0.032	0.014	0.152
Total number of observations		2961	17371
Number of reflections	24055	344	1838
<I/σ(I)>	19.5	47.7	5.4
Completeness [%]	100.0	99.7	100
Redundancy	10	8.6	9.5
CC(1/2)	0.999	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	293	0.01 M Co(II)Cl2 hexahydrate, 0.1 M MES monohydrate pH 6.5, 1.8 M ammonium sulfate