3F86
An alpha/beta-Peptide Helix Bundle with a Pure beta-Amino Acid Core and a Distinctive Quaternary Structure: GCN4pLI derivative with beta residues at a and d heptad positions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-28 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.381, 68.720, 48.297 |
| Unit cell angles | 90.00, 100.93, 90.00 |
Refinement procedure
| Resolution | 47.400 - 2.000 |
| R-factor | 0.203 |
| Rwork | 0.200 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.881 |
| Data reduction software | PROTEUM PLUS (PLUS) |
| Data scaling software | PROTEUM PLUS (PLUS) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0062) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.400 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.055 | 0.173 |
| Number of reflections | 16551 | |
| <I/σ(I)> | 4.2 | |
| Completeness [%] | 98.7 | 92.5 |
| Redundancy | 5.91 | 2.27 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.2 M NaCl, 0.1 M HEPES-Na pH 7.5, 20% (v/v) 2-methyl-2,4-pentanediol (MPD) , VAPOR DIFFUSION, HANGING DROP, temperature 298K |
