2HOK
Crystal structure of an E. coli thi-box riboswitch bound to thiamine pyrophosphate, calcium ions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-02-11 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 32 1 2 |
| Unit cell lengths | 66.300, 66.300, 101.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 3.200 |
| R-factor | 0.214 |
| Rwork | 0.214 |
| R-free | 0.29100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.270 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.310 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.125 | 0.488 |
| Number of reflections | 4368 | |
| <I/σ(I)> | 26.8 | 8.1 |
| Completeness [%] | 100.0 | |
| Redundancy | 10.5 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 295 | grown: 28% PEG 2000, 10% w/v sucrose, 0.2 M NH4Cl, 10 mM CaCl2, 50 mM cacodylate pH 6.0; 1.5 mM MgCl2, 0.25 mM TPP, 50 mM KCl, 0.25 mM spermine; cryo: above but 25.7% w/v sucrose; 360 x 50 x 50 um xtal, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 6.00 |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 2000 | ||
| 10 | 1 | 2 | PEG 2000 | ||
| 11 | 1 | 2 | CaCl2 | ||
| 12 | 1 | 2 | NH4Cl | ||
| 13 | 1 | 2 | MgCl2 | ||
| 14 | 1 | 2 | KCl | ||
| 15 | 1 | 2 | sucrose | ||
| 2 | 1 | 1 | CaCl2 | ||
| 3 | 1 | 1 | NH4Cl | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | KCl | ||
| 6 | 1 | 1 | sucrose | ||
| 7 | 1 | 1 | spermine | ||
| 8 | 1 | 1 | cacodylate | ||
| 9 | 1 | 1 | TPP |
