7UEK
Crystal structure of a de novo designed ovoid TIM barrel OT3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.848, 65.526, 77.686 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.843 - 2.100 |
Rwork | 0.225 |
R-free | 0.24780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Computational design |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.843 | 38.840 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.048 | 0.024 | 0.301 |
Total number of observations | 567 | 3571 | |
Number of reflections | 13666 | 201 | 1120 |
<I/σ(I)> | 8.3 | 25.7 | 2.2 |
Completeness [%] | 98.5 | 93.8 | 99.6 |
Redundancy | 2.9 | 2.8 | 3.2 |
CC(1/2) | 0.999 | 0.999 | 0.963 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 305 | Buffer: 20 mM Tris, 150 mM sodium chloride, pH 8.0. Screen: 0.3 M magnesium chloride, 0.3 M calcium chloride, 1 M Tris Bicine, 10% PEG8000, 25% ethylene glycol, pH 8.5 |