6TJG

Crystal structure of the computationally designed Cake8 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	2018-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	34.368, 65.897, 71.027
Unit cell angles	90.00, 92.64, 90.00

Refinement procedure

Resolution	35.480 - 1.800
R-factor	0.1786
Rwork	0.176
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally designed model cake8
RMSD bond length	0.013
RMSD bond angle	1.235
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.067	0.356
Rmeas	0.076	0.400
Rpim	0.034	0.180
Number of reflections	29356	1704
<I/σ(I)>	12.2	3.5
Completeness [%]	99.8	99.9
Redundancy	4.5	4.5
CC(1/2)	0.998	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.18M Magnesium acetate, 0.09M Sodium, Cacodylate pH 6.5, 27% MPD, 15% Glycerol