5BYO

Computationally designed left-handed alpha/alpha toroid with 12 repeats

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-14
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	95.414, 119.365, 76.339
Unit cell angles	90.00, 110.93, 90.00

Refinement procedure

Resolution	30.618 - 2.503
R-factor	0.2172
Rwork	0.214
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.484
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.048	0.021	0.298
Rmeas	0.056	0.024	0.368
Rpim	0.029	0.013	0.211
Total number of observations	100550
Number of reflections	27183
<I/σ(I)>	14.4
Completeness [%]	98.9	98.9	87.6
Redundancy	3.7	3.7	3
CC(1/2)		0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.9 M Sodium malonate pH 7.0, 0.1 M HEPES pH 7.0, 0.5% Jeffamine ED-2001 pH 7.0