3OZ3
Vinyl 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 | 2009-02-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9787 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 24.419, 44.105, 45.842 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.780 - 1.570 |
R-factor | 0.16525 |
Rwork | 0.163 |
R-free | 0.20760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ey2 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.477 |
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] | 50.000 | 1.630 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.067 | 0.248 |
Number of reflections | 7592 | |
<I/σ(I)> | 47.5 | 13.2 |
Completeness [%] | 99.4 | 99.7 |
Redundancy | 5.2 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 20 mM sodium cacodylate, 6 mM sodium chloride, 40 mM potassium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | sodium cacodylate | ||
10 | 1 | 2 | MPD | ||
2 | 1 | 1 | sodium chloride | ||
3 | 1 | 1 | potassium chloride | ||
4 | 1 | 1 | spermine tetrahydrochloride | ||
5 | 1 | 1 | MPD | ||
6 | 1 | 2 | sodium cacodylate | ||
7 | 1 | 2 | sodium chloride | ||
8 | 1 | 2 | potassium chloride | ||
9 | 1 | 2 | spermine tetrahydrochloride |