7TMI
Porous framework formed by assembly of a bipyridyl-conjugated helical peptide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-10 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.688 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 13.524, 13.423, 27.877 |
Unit cell angles | 90.00, 98.61, 90.00 |
Refinement procedure
Resolution | 13.370 - 0.800 |
R-factor | 0.0975 |
Rwork | 0.096 |
R-free | 0.11130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7tls |
RMSD bond length | 0.010 |
RMSD bond angle | 1.886 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 13.370 | 0.829 |
High resolution limit [Å] | 0.800 | 0.800 |
Rmerge | 0.040 | 0.053 |
Number of reflections | 19566 | 980 |
<I/σ(I)> | 40.91 | |
Completeness [%] | 96.5 | |
Redundancy | 6.6 | |
CC(1/2) | 0.996 | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | SLOW COOLING | 298 | water and acetonitrile |