2HOP
Crystal structure of an E. coli thi-box riboswitch bound to pyrithiamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-02-25 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 32 1 2 |
| Unit cell lengths | 61.300, 61.300, 103.600 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 15.000 - 3.300 |
| Rwork | 0.251 |
| R-free | 0.33100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.230 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 3.420 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.146 | 0.431 |
| Number of reflections | 2978 | |
| <I/σ(I)> | 10.5 | 3.3 |
| Completeness [%] | 91.5 | 92.9 |
| Redundancy | 2.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | grown: 30% PEG 2000, 0.2 M NH4Cl, 50 mM Bis-Tris pH 6.5, 15 mM CaCl2; 0.5 mM PT, 0.5 mM spermine, 100 mM KCl, 3 mM MgCl2; cryo: above with 20% sucrose; 680 x 80 x 80 um xtal., VAPOR DIFFUSION, HANGING DROP, temperature 295K |
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 | Bis-Tris | ||
| 2 | 1 | 1 | CaCl2 | ||
| 3 | 1 | 1 | NH4Cl | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | KCl | ||
| 6 | 1 | 1 | Bis-Tris | ||
| 7 | 1 | 1 | spermine | ||
| 8 | 1 | 1 | PT | ||
| 9 | 1 | 1 | TPP |
