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 |