6XR1

Computationally designed right-handed alpha/alpha single-chain toroid with 9 repeats

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	52.513, 85.492, 56.078
Unit cell angles	90.00, 103.55, 90.00

Refinement procedure

Resolution	26.795 - 2.100
R-factor	0.1742
Rwork	0.170
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.744
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	2.180
High resolution limit [Å]	2.096	4.520	2.100
Rmerge	0.036	0.028	0.109
Rmeas	0.038	0.030	0.119
Rpim	0.014	0.011	0.048
Number of reflections	28158	2881	2708
<I/σ(I)>	27.8
Completeness [%]	99.5	99.6	95.7
Redundancy	7.3	7.5	5.9
CC(1/2)		0.999	0.993

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