6TJC

Crystal structure of the computationally designed Cake3 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)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	51.541, 64.313, 106.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.360 - 1.900
R-factor	0.172
Rwork	0.170
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design
RMSD bond length	0.008
RMSD bond angle	0.954
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]	46.360	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.055	0.387
Rmeas	0.059	0.409
Rpim	0.020	0.132
Number of reflections	28542	1793
<I/σ(I)>	21.8	5.6
Completeness [%]	100.0	100
Redundancy	8.6	5.6
CC(1/2)	0.999	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.05M Potassium phosphate, 20% PEG8000