4NWR
Computationally Designed Two-Component Self-Assembling Tetrahedral Cage T33-28
This is a non-PDB format compatible entry.
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 | 2013-08-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 124.910, 189.250, 376.830 |
Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
Resolution | 94.207 - 3.500 |
R-factor | 0.2653 |
Rwork | 0.262 |
R-free | 0.29830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Model of 24-mer based on 3FUY and 3FWU |
RMSD bond length | 0.002 |
RMSD bond angle | 0.489 |
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 | Inner shell | Outer shell | |
Low resolution limit [Å] | 94.207 | 94.207 | 3.590 |
High resolution limit [Å] | 3.500 | 15.650 | 3.500 |
Rmerge | 0.142 | 0.027 | 0.619 |
Number of reflections | 217956 | ||
<I/σ(I)> | 9.02 | 32.2 | 2.31 |
Completeness [%] | 98.8 | 95.6 | 99.6 |
Redundancy | 3.71 | 3.65 | 3.93 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 100 mM sodium citrate tribasic dihydrate pH 5.6, 200 mM ammonium acetate, 24% (v/v) (+/-)-2-methyl-2,4-pentanediol, vapor diffusion, hanging drop, temperature 298K |