5SWE
Ligand-bound structure of adenine riboswitch aptamer domain converted in crystal from its ligand-free state using ligand mixing serial femtosecond crystallography
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE CXI |
Synchrotron site | SLAC LCLS |
Beamline | CXI |
Temperature [K] | 295 |
Detector technology | PIXEL |
Collection date | 2016-06-14 |
Detector | CS-PAD CXI-1 |
Wavelength(s) | 1.3 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 49.900, 154.900, 25.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.320 - 3.000 |
R-factor | 0.3503 |
Rwork | 0.349 |
R-free | 0.37900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tzx |
RMSD bond length | 0.003 |
RMSD bond angle | 0.856 |
Data reduction software | CrystFEL (0.6.2) |
Data scaling software | CrystFEL (0.6.2) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.320 | 3.310 |
High resolution limit [Å] | 3.000 | 3.000 |
Number of reflections | 4115 | |
<I/σ(I)> | 1.37 | |
Completeness [%] | 95.0 | 87 |
Redundancy | 20.3 | 13 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 6.5 | 295 | 40 mM sodium cacodylate, pH 6.5, 80 mM potassium chloride, 100 mM magnesium chloride, 12 mM spermine tetrahydrochloride, 65% v/v (+/-)-2-methyl-2,4-pentanediol |