6G6P

Crystal structure of the computationally designed Ika8 protein: crystal packing No.2 in P63

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 63
Unit cell lengths	127.374, 127.374, 53.869
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.405 - 2.400
R-factor	0.2139
Rwork	0.211
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.599
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]	48.410	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.018	0.245
Number of reflections	19765
<I/σ(I)>	19.9	3.3
Completeness [%]	100.0	99.9
Redundancy	20.1	20.4
CC(1/2)	0.999	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293.15	0.1M MES pH6.0, 1.0M LiCl, 20% (w/v) PEG6000