6TJD

Crystal structure of the computationally designed Cake4 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	34.913, 65.758, 71.205
Unit cell angles	90.00, 91.05, 90.00

Refinement procedure

Resolution	35.600 - 2.100
R-factor	0.1786
Rwork	0.176
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Cake8 model
RMSD bond length	0.002
RMSD bond angle	0.443
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]	48.310	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.066	0.461
Rmeas	0.071	0.497
Rpim	0.027	0.186
Number of reflections	18944	1561
<I/σ(I)>	1.1	3.5
Completeness [%]	100.0	99.9
Redundancy	6.8	7
CC(1/2)	0.953	0.953

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