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 |