7TZS
Crystal structure of the E. coli thiM riboswitch in complex with quinoxalin-6-ylmethanamine (compound 17)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 148.734, 30.400, 95.570 |
Unit cell angles | 90.00, 93.51, 90.00 |
Refinement procedure
Resolution | 29.780 - 2.210 |
R-factor | 0.2062 |
Rwork | 0.204 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gdi |
RMSD bond length | 0.005 |
RMSD bond angle | 1.115 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (1.14_3260) |
Refinement software | PHENIX (1.14-3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.780 | 2.270 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.080 | 0.729 |
Rpim | 0.069 | 0.623 |
Number of reflections | 21835 | 1447 |
<I/σ(I)> | 10.4 | 1.6 |
Completeness [%] | 99.2 | 91.4 |
Redundancy | 4 | 3.7 |
CC(1/2) | 0.997 | 0.765 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | TPP riboswitch RNA (0.2 mM) 17 (2 mM) were heated in a buffer containing 50 mM potassium acetate (pH 6.8) and 5 (compound 17) mM MgCl2. Reservoir solution containing 0.1 M sodium acetate (pH 4.8), 0.35 M ammonium acetate, and 28% (v/v) PEG4000 |