8QKD
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 5 inner helices, sc-CC-5-24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-14 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 91.981, 41.359, 62.556 |
| Unit cell angles | 90.00, 104.60, 90.00 |
Refinement procedure
| Resolution | 60.540 - 1.900 |
| R-factor | 0.1887 |
| Rwork | 0.187 |
| R-free | 0.21540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.443 |
| Data reduction software | xia2.multiplex |
| Data scaling software | xia2.multiplex |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.540 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.059 | 0.477 |
| Rmeas | 0.062 | 0.507 |
| Rpim | 0.020 | 0.172 |
| Number of reflections | 18195 | 1817 |
| <I/σ(I)> | 20.16 | 1.93 |
| Completeness [%] | 99.8 | 99.78 |
| Redundancy | 10.1 | 8.6 |
| CC(1/2) | 0.999 | 0.935 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | JCSG+ D2: 0.2 M Magnesium chloride hexahydrate, 0.1 M Sodium HEPES, pH 7.5, 30 % v/v PEG 400 |
