7ONH

Crystal structure of the computationally designed SAKe6BE-L3 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 41
Unit cell lengths	90.624, 90.624, 90.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.540 - 1.650
R-factor	0.1601
Rwork	0.159
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
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]	45.330	45.330	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.042	0.033	0.177
Rmeas	0.043	0.034	0.183
Rpim	0.008	0.008	0.044
Total number of observations	2366162	13872	72160
Number of reflections	87997	562	4336
<I/σ(I)>	58.1	110	14.1
Completeness [%]	100.0	99.3	99.9
Redundancy	26.9	24.7	16.6
CC(1/2)	1.000	0.999	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	0.1 M Tris pH 8.0, 2.4 M Ammonium sulfate