6E1T
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 1: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-07 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 115.054, 115.054, 58.792 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.527 - 1.800 |
| R-factor | 0.1956 |
| Rwork | 0.195 |
| R-free | 0.20470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q50 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.957 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.790 | 58.790 | 1.850 |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.081 | 0.058 | 2.906 |
| Rmeas | 0.083 | 0.060 | 2.968 |
| Rpim | 0.017 | 0.014 | 0.596 |
| Total number of observations | 552102 | ||
| Number of reflections | 21704 | 312 | 1567 |
| <I/σ(I)> | 16.9 | ||
| Completeness [%] | 99.8 | 99.7 | 99.2 |
| Redundancy | 25.4 | 21.5 | 24.2 |
| CC(1/2) | 0.997 | 0.995 | 0.946 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 294 | 0.005 M magnesium acetate, 0.05 M MES (pH 5.6), 2.7 M ammonium sulfate |
