3TWF
Crystal structure of the de novo designed fluorinated peptide alpha4F3a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-24 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | I 41 |
| Unit cell lengths | 48.349, 48.349, 39.748 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.190 - 1.540 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.20920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.050 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.8.0) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.570 |
| High resolution limit [Å] | 1.540 | 4.180 | 1.540 |
| Rmerge | 0.053 | 0.044 | 0.276 |
| Number of reflections | 6830 | ||
| <I/σ(I)> | 17.9 | ||
| Completeness [%] | 98.8 | 80.5 | 100 |
| Redundancy | 7 | 5.5 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293.15 | 55% PEG400, 0.1M Tris pH 7.8, vapor diffusion, hanging drop, temperature 293.15K |
