2HOO
Crystal structure of an E. coli thi-box riboswitch bound to benfotiamine
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 | CCD |
| Collection date | 2006-02-01 |
| Spacegroup name | P 32 1 2 |
| Unit cell lengths | 61.400, 61.400, 102.900 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 3.000 |
| R-factor | 0.212 |
| Rwork | 0.212 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.320 |
| 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 | 3.100 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.107 | 0.391 |
| Number of reflections | 4293 | |
| <I/σ(I)> | 19.1 | 2.5 |
| Completeness [%] | 98.1 | 87.7 |
| Redundancy | 7.5 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 295 | growth: 29% PEG 2000, 0.2 M NH4Cl, 8 mM CaCl2, 0.2 mM Na2WO4, 50 mM cacodylate pH 6.0; 0.25 mM BzTP, 0.25 mM spermine, 1.5 mM MgCl2, 50 mM KCl; cryo: above with 15% w/v sucrose; 600 x 70 x 70 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 | ||
| 2 | 1 | 1 | CaCl2 | ||
| 3 | 1 | 1 | NH4Cl | ||
| 4 | 1 | 1 | MgCl2 | ||
| 5 | 1 | 1 | KCl | ||
| 6 | 1 | 1 | Na2WO4 | ||
| 7 | 1 | 1 | spermine | ||
| 8 | 1 | 1 | cacodylate | ||
| 9 | 1 | 1 | BzTP |
