3OZ4
R-Methyl Carbocyclic LNA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9782 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 26.104, 43.491, 45.974 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.590 - 1.590 |
R-factor | 0.1771 |
Rwork | 0.172 |
R-free | 0.23686 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ey2 |
RMSD bond length | 0.019 |
RMSD bond angle | 2.133 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.590 | 1.650 |
High resolution limit [Å] | 1.590 | 1.590 |
Rmerge | 0.057 | 0.527 |
Number of reflections | 7451 | |
<I/σ(I)> | 51.3 | 1.8 |
Completeness [%] | 99.7 | 97.9 |
Redundancy | 14 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 20 mM sodium cacodylate, 40 mM potassium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 20 mM sodium cacodylate, 40 mM potassium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | sodium cacodylate | ||
2 | 1 | 1 | potassium chloride | ||
3 | 1 | 1 | spermine tetrahydrochloride | ||
4 | 1 | 1 | MPD | ||
5 | 1 | 2 | sodium cacodylate | ||
6 | 1 | 2 | potassium chloride | ||
7 | 1 | 2 | spermine tetrahydrochloride | ||
8 | 1 | 2 | MPD |