5IM5

Crystal structure of designed two-component self-assembling icosahedral cage I53-40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979100
Spacegroup name	I 2 2 2
Unit cell lengths	265.620, 279.810, 301.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	199.257 - 3.699
R-factor	0.2407
Rwork	0.240
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design generated based on the PDB files 2b98 and 4e38 but with differences
RMSD bond length	0.011
RMSD bond angle	1.347
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	199.300	16.540	3.800
High resolution limit [Å]	3.699	11.700	3.700
Rmerge	0.168	0.041	0.844
Number of reflections	118064
<I/σ(I)>	8.34	24.69	1.84
Completeness [%]	99.0	96.5	95.1
Redundancy	4.2
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	100 mM sodium acetate pH 4.6, 0.4 M calcium chloride, 3.2% (v/v) isoproponal