6SOQ

2 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	177.000, 177.000, 177.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.578 - 1.670
R-factor	0.1528
Rwork	0.151
R-free	0.18300
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]	39.580	39.580	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.047	0.029	1.140
Rmeas	0.051	0.031	1.270
Rpim	0.018	0.012	0.540
Total number of observations	211109	2360	9437
Number of reflections	27810	395	1853
<I/σ(I)>	22.8	74.5	1.3
Completeness [%]	99.0	99.2	91.8
Redundancy	7.6	6	5.1
CC(1/2)	1.000	0.999	0.449

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