4NYC
Crystal structure of the E. coli thiM riboswitch in complex with thieno[2,3-b]pyrazin-7-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97741 |
Spacegroup name | P 32 1 2 |
Unit cell lengths | 65.122, 65.122, 101.975 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 3.150 |
Rwork | 0.202 |
R-free | 0.26390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hoj |
RMSD bond length | 0.006 |
RMSD bond angle | 1.194 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 3.200 |
High resolution limit [Å] | 3.150 | 8.490 | 3.150 |
Rmerge | 0.111 | 0.035 | |
Number of reflections | 4467 | ||
<I/σ(I)> | 8 | ||
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 10.7 | 9.8 | 10.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | 30% PEG2000, 0.5 M ammonium chloride, 50 mM Bis-Tris-HCl, pH 6.5, 10 mM manganese chloride, VAPOR DIFFUSION, HANGING DROP, temperature 294K |