4NWO
Computationally Designed Two-Component Self-Assembling Tetrahedral Cage T33-15
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 | 2013-06-09 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | F 4 3 2 |
Unit cell lengths | 213.520, 213.520, 213.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 75.490 - 2.800 |
R-factor | 0.207 |
Rwork | 0.202 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3K6A AND 1UFY |
RMSD bond length | 0.003 |
RMSD bond angle | 0.770 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.2) |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.491 | 2.870 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.123 | 1.863 |
Number of reflections | 10783 | |
<I/σ(I)> | 19.43 | 2.25 |
Completeness [%] | 99.9 | 100 |
Redundancy | 13.59 | 14.34 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 298 | 100 mM sodium cacodylate pH 6.5, 200 mM calcium acetate, 28% (v/v) PEG 300, vapor diffusion, hanging drop, temperature 298K |