6TJE

Crystal structure of the computationally designed Cake5 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	2019-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	64.621, 66.727, 85.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.720 - 3.150
R-factor	0.2382
Rwork	0.237
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Cake9
RMSD bond length	0.004
RMSD bond angle	0.866
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.720	3.370
High resolution limit [Å]	3.150	3.150
Rmerge	0.115	0.739
Rmeas	0.119	0.769
Rpim	0.033	0.211
Number of reflections	12312	3074
<I/σ(I)>	11.3	2.5
Completeness [%]	100.0	100
Redundancy	12.8
CC(1/2)	0.998	0.961

Crystallization Conditions

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