6TJB
Crystal structure of the computationally designed Cake2 protein
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 | 2019-05-18 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.888, 69.188, 82.871 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.820 - 2.300 |
R-factor | 0.2136 |
Rwork | 0.211 |
R-free | 0.25890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Computational model |
RMSD bond length | 0.004 |
RMSD bond angle | 0.977 |
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] | 48.820 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.148 | 1.443 |
Rmeas | 0.154 | 1.499 |
Rpim | 0.042 | 0.402 |
Number of reflections | 18200 | 1744 |
<I/σ(I)> | 12.4 | 2.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.3 | 13.8 |
CC(1/2) | 0.998 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.4M potassium nitrate, 26% PEG 3350 |