4YY5

Computationally designed left-handed alpha/alpha toroid with 3 repeats in space group P43212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	40.184, 40.184, 217.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.780
R-factor	0.2012
Rwork	0.197
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally designed model
RMSD bond length	0.018
RMSD bond angle	1.921
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	2.880
High resolution limit [Å]	2.780	5.990	2.780
Rmerge	0.048	0.039	0.136
Rmeas	0.050	0.041	0.142
Rpim	0.013	0.009	0.041
Total number of observations	62120
Number of reflections	5071
<I/σ(I)>	28
Completeness [%]	98.9	97.1	98.2
Redundancy	12.3	17	10.6
CC(1/2)		0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	298	45% PEG 400