7ON7

Crystal structure of the computationally designed SAKe6BE-L2 protein

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	2020-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	79.960, 45.400, 81.620
Unit cell angles	90.00, 114.72, 90.00

Refinement procedure

Resolution	40.600 - 1.950
R-factor	0.2341
Rwork	0.232
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed 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]	40.600	40.600	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.135	0.069	0.675
Rmeas	0.147	0.075	0.733
Rpim	0.058	0.028	0.285
Total number of observations	247539	2798	17550
Number of reflections	38986	440	2716
<I/σ(I)>	6.6	15.7	2.1
Completeness [%]	99.4	98.6	98.3
Redundancy	6.3	6.4	6.5
CC(1/2)	0.993	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	0.2 M Magnesium chloride, 0.1 M Tris, 30% (w/v) PEG 4000