6XR2

Computationally designed right-handed alpha/alpha homotrimeric toroid with 3 repeats per subunit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	57.647, 78.930, 112.694
Unit cell angles	90.00, 93.82, 90.00

Refinement procedure

Resolution	30.949 - 3.200
R-factor	0.2514
Rwork	0.243
R-free	0.32920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.707
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.198	6.890	3.200
Rmerge	0.221	0.075	0.698
Rmeas	0.243	0.082	0.764
Rpim	0.097	0.032	0.303
Number of reflections	14721	1632	1489
<I/σ(I)>	5
Completeness [%]	88.0	94.3	90
Redundancy	5.5	6	5.5
CC(1/2)		0.996	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.1 M calcium acetate, 0.1 M sodium acetate, pH 4.5, 25% PEG400