4YXY

Computationally designed left-handed alpha/alpha toroid with 9 repeats; two linked rings of 12 repeats each structure

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	2014-09-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	102.787, 102.787, 93.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.951 - 3.203
R-factor	0.3018
Rwork	0.300
R-free	0.34500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	computational design
RMSD bond length	0.002
RMSD bond angle	0.500
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.310
High resolution limit [Å]	3.200	6.870	3.200
Rmerge	0.056	0.034	0.461
Rmeas	0.058	0.035	0.477
Rpim	0.015	0.009	0.123
Total number of observations	240835
Number of reflections	16236
<I/σ(I)>	19.6
Completeness [%]	100.0	99.8	100
Redundancy	14.8	14.3	15.1
CC(1/2)		1.000	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM Tris, 15% Ethanol