6SON

2 minute Fe2+ soak 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	2018-06-25
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9795
Spacegroup name	F 4 3 2
Unit cell lengths	176.900, 176.900, 176.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.067 - 1.600
R-factor	0.1597
Rwork	0.158
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eum
Data reduction software	xia2
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.540	62.540	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.053	0.030	2.221
Rmeas	0.054	0.030	2.280
Rpim	0.012	0.007	0.512
Total number of observations	609755	6718	45551
Number of reflections	31809	451	2315
<I/σ(I)>	26.1	72.7	1.5
Completeness [%]	99.9	99.4	100
Redundancy	19.2	14.9	19.7
CC(1/2)	1.000	1.000	0.633

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