6E1S
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 | 115.395, 115.395, 58.784 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.698 - 1.800 |
| R-factor | 0.1969 |
| Rwork | 0.197 |
| R-free | 0.20450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q50 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.930 |
| 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] | 57.700 | 57.700 | 1.850 |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.081 | 0.045 | 4.302 |
| Rmeas | 0.083 | 0.047 | 4.394 |
| Rpim | 0.017 | 0.011 | 0.885 |
| Total number of observations | 555856 | 6761 | 37780 |
| Number of reflections | 21898 | 313 | 1573 |
| <I/σ(I)> | 15.7 | 48 | 1 |
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 25.4 | 21.6 | 24 |
| CC(1/2) | 0.998 | 0.996 | 0.843 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 294 | 0.01 M magnesium acetate, 0.05 M MES (pH 5.6), 2.6 M ammonium sulfate |
