5IM6

Crystal structure of designed two-component self-assembling icosahedral cage I32-28

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	284.170, 284.170, 640.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	213.200 - 5.588
R-factor	0.2274
Rwork	0.226
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design generated based on the PDB files 2zhz and 3nqn but with differences
RMSD bond length	0.009
RMSD bond angle	1.086
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	213.200	213.200	5.730
High resolution limit [Å]	5.580	24.960	5.580
Rmerge	0.077	0.028	0.973
Number of reflections	59695
<I/σ(I)>	13.46	44.14	1.57
Completeness [%]	99.5	99.1	95.2
Redundancy	5.9
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	12.3% PEG 1500, 18% glycerol