6SU0
Crystal structure of dimethylated RSLex in complex with cucurbit[7]uril
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-01 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.98013 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 54.638, 94.534, 149.649 |
Unit cell angles | 90.00, 90.06, 90.00 |
Refinement procedure
Resolution | 27.320 - 1.980 |
R-factor | 0.25 |
Rwork | 0.247 |
R-free | 0.31100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bt9 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 149.640 | 2.010 |
High resolution limit [Å] | 1.980 | 1.980 |
Rpim | 0.089 | 0.358 |
Number of reflections | 52443 | 2608 |
<I/σ(I)> | 6 | |
Completeness [%] | 99.4 | |
Redundancy | 6.4 | |
CC(1/2) | 0.987 | 0.090 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 30 % PEG 8,000 100 mM Sodium acetate; pH 4.5 200 mM Lithium sulfate |