6SOP

Metal free 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	176.890, 176.890, 176.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.334 - 1.930
R-factor	0.1574
Rwork	0.155
R-free	0.19990
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]	53.334	53.330	1.980
High resolution limit [Å]	1.930	8.630	1.930
Rmerge	0.103	0.061	1.736
Rmeas	0.111	0.066	1.875
Rpim	0.041	0.026	0.700
Total number of observations		1447	9355
Number of reflections	18382	268	1327
<I/σ(I)>	11.1	32	1.1
Completeness [%]	99.9	98.6	100
Redundancy	7	5.4	7
CC(1/2)	0.997	0.995	0.436

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