7BE8

Escherichia coli YtfE (Mn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-03-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.891750
Spacegroup name	P 1 21 1
Unit cell lengths	60.145, 50.119, 88.238
Unit cell angles	90.00, 100.30, 90.00

Refinement procedure

Resolution	59.180 - 2.020
R-factor	0.2409
Rwork	0.239
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnn
RMSD bond length	0.002
RMSD bond angle	0.459
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.552	2.542
High resolution limit [Å]	2.499	2.499
Rmerge	0.090
Rmeas	0.098
Rpim	0.038
Number of reflections	17917	864
<I/σ(I)>	14.8
Completeness [%]	98.4
Redundancy	6.4
CC(1/2)	0.997	0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	Tris-HCl pH 8.5, PEG 4000, Magnesium chloride, manganese cloride