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 |