7ONA

Crystal structure of the computationally designed SAKe6AC protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	88.380, 74.873, 46.938
Unit cell angles	90.00, 122.08, 90.00

Refinement procedure

Resolution	39.770 - 1.450
R-factor	0.1702
Rwork	0.170
R-free	0.18460
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]	39.770	39.770	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.062	0.037	0.621
Rmeas	0.067	0.040	0.678
Rpim	0.025	0.015	0.270
Total number of observations	307359	2024	13635
Number of reflections	45569	299	2203
<I/σ(I)>	13.7	34.3	2.7
Completeness [%]	99.5	99.3	98.6
Redundancy	6.7	6.8	6.2
CC(1/2)	0.999	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	0.19 M Calcium chloride, 0.095 M HEPES sodium salt, 26.6% (v/v) PEG 400, 5% (v/v) Glycerol