6SOO

20 minute Fe2+ soaked structure of SynFtn variant D137A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9795
Spacegroup name	F 4 3 2
Unit cell lengths	176.480, 176.480, 176.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.945 - 1.570
R-factor	0.1668
Rwork	0.165
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eum
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.950	50.950	1.610
High resolution limit [Å]	1.570	7.020	1.570
Rmerge	0.062	0.029	3.088
Rmeas	0.063	0.029	3.152
Rpim	0.013	0.007	0.627
Total number of observations	852799	9313	61233
Number of reflections	33429	470	2447
<I/σ(I)>	27.1	93.5	1.2
Completeness [%]	100.0	99.4	100
Redundancy	25.5	19.8	25
CC(1/2)	1.000	1.000	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	0.1 M sodium acetate 2.0 M sodium chloride