3TKC
Design, Synthesis, Evaluation and Structure of Vitamin D Analogues with Furan Side Chains
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 200 |
Detector technology | CCD |
Collection date | 2009-02-28 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.018, 51.622, 132.818 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 9.991 - 1.750 |
R-factor | 0.1593 |
Rwork | 0.158 |
R-free | 0.18310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ie9 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.481 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.750 |
Number of reflections | 32016 |
Completeness [%] | 99.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1 M MES pH6.0, 1.4 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |