7TMK
Porous framework formed by assembly of a bipyridyl-conjugated helical peptide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER D8 QUEST |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-13 |
Detector | Bruker PHOTON II |
Wavelength(s) | 0.711 |
Spacegroup name | P 1 |
Unit cell lengths | 13.396, 13.768, 27.481 |
Unit cell angles | 82.07, 89.98, 88.20 |
Refinement procedure
Resolution | 8.880 - 0.830 |
R-factor | 0.1402 |
Rwork | 0.139 |
R-free | 0.15690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7tls |
RMSD bond length | 0.012 |
RMSD bond angle | 2.008 |
Data reduction software | APEX 2 |
Data scaling software | APEX 2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 8.880 | 0.859 |
High resolution limit [Å] | 0.830 | 0.830 |
Number of reflections | 18180 | 9944 |
<I/σ(I)> | 13.03 | |
Completeness [%] | 98.9 | |
Redundancy | 6.8 | |
CC(1/2) | 0.999 | 0.886 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | SLOW COOLING | 298 | water and acetonitrile |