5IM4

Crystal structure of designed two-component self-assembling icosahedral cage I52-32

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	2015-07-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97920
Spacegroup name	H 3
Unit cell lengths	258.820, 258.820, 641.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	110.724 - 3.500
R-factor	0.2275
Rwork	0.227
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design generated based on the PDB files 2jfb and 3lfh but with differences
RMSD bond length	0.008
RMSD bond angle	1.071
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]	213.900	213.900	3.590
High resolution limit [Å]	3.500	15.650	3.500
Rmerge	0.132	0.059	0.674
Number of reflections	200420
<I/σ(I)>	7.31	18.96	1.9
Completeness [%]	99.1	96.5	97.5
Redundancy	3.6
CC(1/2)	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.17 M potassium sodium tartrate tetrahydrate