2ZLA
2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation and crystal structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-6A |
| Synchrotron site | Photon Factory |
| Beamline | BL-6A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2007-02-28 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.978 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 153.985, 42.002, 42.152 |
| Unit cell angles | 90.00, 95.77, 90.00 |
Refinement procedure
| Resolution | 38.450 - 2.000 |
| R-factor | 0.213 |
| Rwork | 0.213 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rjk |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.100 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.043 | 0.303 |
| Number of reflections | 22869 | |
| <I/σ(I)> | 30.6 | 3.9 |
| Completeness [%] | 98.1 | 93.6 |
| Redundancy | 3.4 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1-0.4M formic acid, 15-20% polyethylene glycol(PEG)4000, 0-20% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
