6E1U
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 2: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-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 | 115.361, 115.361, 58.463 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 57.681 - 1.940 |
| R-factor | 0.1903 |
| Rwork | 0.190 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q50 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.059 |
| 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] | 99.910 | 99.910 | 1.990 |
| High resolution limit [Å] | 1.940 | 8.680 | 1.940 |
| Rmerge | 0.095 | 0.058 | 4.303 |
| Rmeas | 0.097 | 0.060 | 4.385 |
| Rpim | 0.020 | 0.015 | 0.837 |
| Total number of observations | 448241 | ||
| Number of reflections | 17502 | 252 | 1262 |
| <I/σ(I)> | 15 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 25.6 | 21.3 | 26.8 |
| CC(1/2) | 0.999 | 0.998 | 0.698 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 294 | 0.2 M potassium sodium tartrate, 0.1 M sodium citrate (pH 5.6), 2.8 M ammonium sulfate |
