6TJC
Crystal structure of the computationally designed Cake3 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) | 0.9795 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 51.541, 64.313, 106.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.360 - 1.900 |
| R-factor | 0.172 |
| Rwork | 0.170 |
| R-free | 0.20610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Computational design |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.954 |
| 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] | 46.360 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.055 | 0.387 |
| Rmeas | 0.059 | 0.409 |
| Rpim | 0.020 | 0.132 |
| Number of reflections | 28542 | 1793 |
| <I/σ(I)> | 21.8 | 5.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.6 | 5.6 |
| CC(1/2) | 0.999 | 0.957 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.05M Potassium phosphate, 20% PEG8000 |
