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 |