8OGG

Crystal structure of FutA after an accumulated dose of 5 kGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	294
Detector technology	PIXEL
Collection date	2018-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968
Spacegroup name	P 1 21 1
Unit cell lengths	39.718, 78.660, 48.382
Unit cell angles	90.00, 97.79, 90.00

Refinement procedure

Resolution	40.970 - 1.760
Rwork	0.202
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.413
Data reduction software	DIALS
Data scaling software	cctbx.prime
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.970	40.970	1.790
High resolution limit [Å]	1.760	4.770	1.760
Rmerge	0.931	1.032	0.930
Number of reflections	29256	1509	1467
<I/σ(I)>	3.1	12.88	0.41
Completeness [%]	100.0
Redundancy	26.23	48.54	19.1
CC(1/2)	0.923	0.906	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		294	Purified protein, diluted crystal seeds, and crystallisation buffer were mixed at a 1:1.5:1.5 ratio. Crystallisation buffer was 25% PEG 3350, 200 mM sodium thiocyanate. Crystal seed stock was diluted 1:20 in 25% PEG 3350.