3HEX
Cyclic residues in alpha/beta-peptide helix bundles: GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone with cyclic beta-residues at positions 1, 4, 19 and 28
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-27 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 38.124, 38.124, 46.126 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.270 - 2.800 |
R-factor | 0.27335 |
Rwork | 0.272 |
R-free | 0.29795 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hev |
RMSD bond length | 0.014 |
RMSD bond angle | 2.035 |
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] | 23.270 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Number of reflections | 995 | |
<I/σ(I)> | 9.1 | 4.5 |
Completeness [%] | 99.4 | 100 |
Redundancy | 5.4 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | 0.1 M sodium acetate, 0.35 M magnesium formate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |