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5IM5

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

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-C
Synchrotron siteAPS
Beamline24-ID-C
Temperature [K]100
Detector technologyPIXEL
Collection date2014-10-16
DetectorDECTRIS PILATUS 6M-F
Wavelength(s)0.979100
Spacegroup nameI 2 2 2
Unit cell lengths265.620, 279.810, 301.330
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution199.257 - 3.699
R-factor0.2407
Rwork0.240
R-free0.24680
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)Rosetta design generated based on the PDB files 2b98 and 4e38 but with differences
RMSD bond length0.011
RMSD bond angle1.347
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER (2.5.6)
Refinement softwarePHENIX
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]199.30016.5403.800
High resolution limit [Å]3.69911.7003.700
Rmerge0.1680.0410.844
Number of reflections118064
<I/σ(I)>8.3424.691.84
Completeness [%]99.096.595.1
Redundancy4.2
CC(1/2)0.992
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.6298100 mM sodium acetate pH 4.6, 0.4 M calcium chloride, 3.2% (v/v) isoproponal

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