8OEM

Crystal structure of FutA bound to Fe(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	294
Detector technology	PIXEL
Collection date	2018-01-16
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	39.361, 78.011, 47.994
Unit cell angles	90.00, 98.23, 90.00

Refinement procedure

Resolution	47.500 - 1.700
Rwork	0.153
R-free	0.18040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.879
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.500	47.500	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.053	0.026	0.403
Rmeas	0.054	0.026	0.412
Rpim	0.009	0.005	0.085
Number of reflections	30881	232	1369
<I/σ(I)>	71.7	175.1	11.6
Completeness [%]	97.9	99.8	83.5
Redundancy	65.4	56.7	42.1
CC(1/2)	1.000	1.000	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		294	Purified protein and crystallisation buffer were mixed at a 1:1 ratio. Crystallisation buffer was 20% PEG 3350, 200 mM sodium thiocyanate.