7ONE

Crystal structure of the self-assembled SAKe6BE designer protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.1808
Spacegroup name	P 1
Unit cell lengths	35.026, 46.512, 46.506
Unit cell angles	60.05, 89.99, 89.94

Refinement procedure

Resolution	40.300 - 1.300
R-factor	0.137
Rwork	0.136
R-free	0.16270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.300	40.300	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.059	0.051	0.108
Rmeas	0.065	0.060	0.119
Rpim	0.026	0.031	0.050
Total number of observations	380525	1405	16157
Number of reflections	62381	333	3119
<I/σ(I)>	17.8	23.2	6.7
Completeness [%]	99.7	89.8	100
Redundancy	6.1	4.2	5.2
CC(1/2)	0.992	0.889	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	4	293.15	50 mM acetic acid