3OZ5
S-Methyl Carbocyclic LNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-14 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0079 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 24.465, 44.112, 45.954 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.820 - 1.360 |
| R-factor | 0.14888 |
| Rwork | 0.146 |
| R-free | 0.18587 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ey2 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.398 |
| 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 | 1.400 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.059 | 0.430 |
| Number of reflections | 11119 | |
| <I/σ(I)> | 1.7 | |
| Completeness [%] | 98.7 | 91.7 |
| Redundancy | 4.7 | 3.1 |
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 |
