6TJI

Crystal structure of the computationally designed Cake10 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 1 21 1
Unit cell lengths	64.014, 63.328, 85.264
Unit cell angles	90.00, 90.28, 90.00

Refinement procedure

Resolution	42.630 - 2.200
R-factor	0.2222
Rwork	0.220
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure Cake9
RMSD bond length	0.005
RMSD bond angle	1.101
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]	45.020	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.086	0.674
Rmeas	0.097	0.760
Rpim	0.044	0.344
Number of reflections	34755	3008
<I/σ(I)>	8.9	2.3
Completeness [%]	99.7	99.7
Redundancy	4.5	4.6
CC(1/2)	0.995	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M Ammonium Phosphate, 20% PEG3350