3TWG
Crystal structure of the de novo designed fluorinated peptide alpha4F3af3d
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 | 2011-06-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 30.956, 36.363, 41.457 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 9.080 - 1.720 |
| R-factor | 0.2437 |
| Rwork | 0.241 |
| R-free | 0.28980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.170 |
| 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 | 1.750 |
| High resolution limit [Å] | 1.720 | 4.670 | 1.720 |
| Rmerge | 0.046 | 0.034 | 0.523 |
| Number of reflections | 5280 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 99.3 | 89.5 | 100 |
| Redundancy | 10.3 | 8 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 48% PEG600, 0.1M Tris pH 8.5, vapor diffusion, hanging drop, temperature 293.15K |
