6SOM

Metal free 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	176.760, 176.760, 176.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.552 - 2.150
R-factor	0.1881
Rwork	0.185
R-free	0.23970
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]	40.552	40.550	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.207	0.056	2.131
Rmeas	0.213	0.058	2.196
Rpim	0.052	0.015	0.523
Total number of observations		2383	17016
Number of reflections	13408	190	975
<I/σ(I)>	10.3	30.2	1.4
Completeness [%]	99.9	96.8	100
Redundancy	16.6	12.5	17.5
CC(1/2)	0.997	0.998	0.632

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