6G6Q

Crystal structure of the computationally designed Ika4 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	2017-10-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	53.520, 219.190, 264.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.069 - 2.500
R-factor	0.1939
Rwork	0.192
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.509
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.070	2.540
High resolution limit [Å]	2.500	2.500
Rpim	0.046	0.277
Number of reflections	109112
<I/σ(I)>	11.6	2.7
Completeness [%]	99.7	99.9
Redundancy	9	9.2
CC(1/2)	0.997	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	0.1M HEPES pH7.5, 0.2M sodium acetate, 25% (w/v) PEG3350