6TJG
Crystal structure of the computationally designed Cake8 protein
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.368, 65.897, 71.027 |
| Unit cell angles | 90.00, 92.64, 90.00 |
Refinement procedure
| Resolution | 35.480 - 1.800 |
| R-factor | 0.1786 |
| Rwork | 0.176 |
| R-free | 0.22460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Computationally designed model cake8 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.235 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.280 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.356 |
| Rmeas | 0.076 | 0.400 |
| Rpim | 0.034 | 0.180 |
| Number of reflections | 29356 | 1704 |
| <I/σ(I)> | 12.2 | 3.5 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 4.5 | 4.5 |
| CC(1/2) | 0.998 | 0.972 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.18M Magnesium acetate, 0.09M Sodium, Cacodylate pH 6.5, 27% MPD, 15% Glycerol |
