8QAG
X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 6 inner helices, sc-CC-6-95
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-05-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99990 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 88.950, 88.950, 149.518 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.980 - 2.800 |
R-factor | 0.2276 |
Rwork | 0.225 |
R-free | 0.27190 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.654 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.980 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.139 | 0.692 |
Rmeas | 0.140 | 0.699 |
Rpim | 0.020 | 0.098 |
Number of reflections | 15396 | 1488 |
<I/σ(I)> | 15.29 | 1.87 |
Completeness [%] | 99.8 | 99.07 |
Redundancy | 49.9 | 50.6 |
CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 75% JCSG A6: 0.2 M lithium sulfate, 0.1 M phosphate-citrate pH 4.2, 20% PEG 1000. 25% Structure Screen 1 & 2 A11: 0.2 M calcium chloride dihydrate, 0.1 M sodium acetate, pH 4.6, 20% w/v 2-propanol |