6F7W
Crystal structure of dimethylated RSL - cucurbit[7]uril complex, C2221 Form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-08-02 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9791 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 50.343, 87.176, 146.595 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.600 - 1.280 |
R-factor | 0.1249 |
Rwork | 0.124 |
R-free | 0.15080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bt9 chain A |
RMSD bond length | 0.009 |
RMSD bond angle | 1.328 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.600 | 43.600 | 1.300 |
High resolution limit [Å] | 1.280 | 7.010 | 1.280 |
Rmeas | 0.050 | 0.032 | 0.501 |
Rpim | 0.022 | 0.014 | 0.380 |
Number of reflections | 78616 | 500 | 3749 |
<I/σ(I)> | 18.8 | 66.8 | 1.9 |
Completeness [%] | 95.0 | 89.8 | 92.4 |
Redundancy | 4.5 | 4.7 | 4 |
CC(1/2) | 0.990 | 0.999 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350 200 mM Sodium Malonate pH 7.0 |