3D2X
Structure of the thiamine pyrophosphate-specific riboswitch bound to oxythiamine pyrophosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 75.497, 111.172, 55.375 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 2.500 |
| R-factor | 0.254 |
| Rwork | 0.233 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cky |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 2.550 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.153 | 0.533 |
| Number of reflections | 16268 | |
| <I/σ(I)> | 14.6 | 2.85 |
| Completeness [%] | 97.2 | 97.1 |
| Redundancy | 7.3 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 12-18% 1,6-hexanediol, 0.5mM spermine, 10mM magnesium sulfate, 40mM sodium cacodylate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | 1,6-hexanediol | ||
| 2 | 1 | 2 | 1,6-hexanediol | ||
| 3 | 1 | 1 | spermine | ||
| 4 | 1 | 1 | magnesium sulfate | ||
| 5 | 1 | 2 | magnesium sulfate | ||
| 6 | 1 | 1 | sodium cacodylate | ||
| 7 | 1 | 2 | sodium cacodylate |
