6SOR

20 minute Fe2+ soaked structure of SynFtn variant E62A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-02
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.9795
Spacegroup name	F 4 3 2
Unit cell lengths	176.450, 176.450, 176.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.480 - 1.740
R-factor	0.1588
Rwork	0.157
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eum
Data reduction software	xia2
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.940	50.940	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.070	0.047	1.197
Rmeas	0.075	0.051	1.301
Rpim	0.027	0.020	0.503
Total number of observations	194104	2185	11694
Number of reflections	24712	351	1801
<I/σ(I)>	15.1	43.7	1.4
Completeness [%]	99.9	99.3	100
Redundancy	7.9	6.2	6.5
CC(1/2)	0.998	0.997	0.547

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