8QAA
X-ray crystal structure of a de novo designed antiparallel coiled-coil 6-helix bundle with 4 heptad repeats, antiparallel 6-helix bundle-ALIA
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 | 2021-12-16 |
Detector | DECTRIS EIGER2 XE CdTe 16M |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 29.274, 89.496, 32.667 |
Unit cell angles | 90.00, 115.21, 90.00 |
Refinement procedure
Resolution | 44.750 - 1.600 |
R-factor | 0.1829 |
Rwork | 0.181 |
R-free | 0.22440 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.006 |
RMSD bond angle | 0.571 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | Arcimboldo |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.750 | 1.657 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.118 | 0.818 |
Rmeas | 0.129 | 0.888 |
Rpim | 0.049 | 0.344 |
Number of reflections | 19749 | 19709 |
<I/σ(I)> | 8.63 | 1.11 |
Completeness [%] | 98.3 | 96.93 |
Redundancy | 7 | 6.6 |
CC(1/2) | 0.997 | 0.783 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03 M of each NPS, 0.1 M bicine/Trizma base pH 8.5 |