4YY2

Computationally designed left-handed alpha/alpha toroid with 3 repeats in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	37.139, 68.603, 152.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.854
R-factor	0.2305
Rwork	0.228
R-free	0.28330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta Design
RMSD bond length	0.017
RMSD bond angle	1.721
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.056	0.043	0.500
Rmeas	0.063	0.049	0.541
Rpim	0.028	0.022	0.203
Total number of observations	186405
Number of reflections	30892
<I/σ(I)>	18.4
Completeness [%]	90.8	87	95.9
Redundancy	6	4.7	7
CC(1/2)		0.997	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30% PEG 3350, 0.2M Sodium Chloride, 100mM Tris pH 6.5