6G6O

Crystal structure of the computationally designed Ika8 protein: crystal packing No.1 in P63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-12
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00000
Spacegroup name	P 63
Unit cell lengths	218.609, 218.609, 53.569
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.620 - 2.050
R-factor	0.2383
Rwork	0.228
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.490
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]	46.620	2.090
High resolution limit [Å]	2.050	2.050
Rpim	0.019	0.145
Number of reflections	90235
<I/σ(I)>	27.9
Completeness [%]	98.0	85.3
Redundancy	8.1	4.2
CC(1/2)	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293.15	0.1M Tris-HCl pH8.0, 0.2M CaCl2, 15% Glycerol, 16% (w/v) PEG4000