4YXX

Computationally designed left-handed alpha/alpha toroid with 6 repeats

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	C 2 2 21
Unit cell lengths	63.460, 85.048, 80.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.030 - 2.180
R-factor	0.2403
Rwork	0.238
R-free	0.29550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally designed model
RMSD bond length	0.014
RMSD bond angle	1.691
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.180	4.700	2.180
Rmerge	0.059	0.041	0.323
Rmeas	0.061	0.043	0.338
Rpim	0.016	0.012	0.096
Total number of observations	160852
Number of reflections	11706
<I/σ(I)>	25.7
Completeness [%]	99.7	98.5	99.2
Redundancy	13.7	12.8	11.6
CC(1/2)		0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris, 0.14 M NaCl, 22% PEG3350