4YXZ

Computationally designed left-handed alpha/alpha toroid with 9 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	2015-02-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	41.736, 72.019, 86.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.980 - 2.496
R-factor	0.2346
Rwork	0.225
R-free	0.32790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computationally designed molecule
RMSD bond length	0.008
RMSD bond angle	1.038
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]	50.000	50.000	2.540
High resolution limit [Å]	2.496	6.780	2.496
Rmerge	0.075	0.052	0.258
Rmeas	0.079	0.055	0.292
Rpim	0.023	0.016	0.133
Total number of observations	94932
Number of reflections	9450
<I/σ(I)>	14.5
Completeness [%]	99.2	98.4	91.2
Redundancy	10	10.8	4.5
CC(1/2)		0.998	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	0.1 M Sodium citrate, 1.0 M Ammonium phosphate monobasic