6TJB

Crystal structure of the computationally designed Cake2 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 EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	68.888, 69.188, 82.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.820 - 2.300
R-factor	0.2136
Rwork	0.211
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational model
RMSD bond length	0.004
RMSD bond angle	0.977
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]	48.820	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.148	1.443
Rmeas	0.154	1.499
Rpim	0.042	0.402
Number of reflections	18200	1744
<I/σ(I)>	12.4	2.4
Completeness [%]	100.0	100
Redundancy	13.3	13.8
CC(1/2)	0.998	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.4M potassium nitrate, 26% PEG 3350