7ONC

Crystal structure of the computationally designed SAKe6BE 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	2017-05-19
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.92003
Spacegroup name	P 1
Unit cell lengths	34.981, 46.779, 46.809
Unit cell angles	119.97, 90.01, 90.02

Refinement procedure

Resolution	40.550 - 1.490
R-factor	0.1592
Rwork	0.158
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	DIALS
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]	40.550	40.550	1.520
High resolution limit [Å]	1.490	8.160	1.490
Rmerge	0.019	0.022	0.028
Rmeas	0.023	0.027	0.033
Rpim	0.013	0.015	0.017
Total number of observations	141306	685	7234
Number of reflections	40395	224	1996
<I/σ(I)>	35.4	35.5	30.4
Completeness [%]	96.1	87.2	95.1
Redundancy	3.5	3.1	3.6
CC(1/2)	0.999	0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Potassium formate, 20 %(w/v) PEG 3350