2ZLC
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 | 2007-11-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.978 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 153.859, 41.998, 41.951 |
Unit cell angles | 90.00, 96.06, 90.00 |
Refinement procedure
Resolution | 32.420 - 2.000 |
R-factor | 0.225 |
Rwork | 0.225 |
R-free | 0.26100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rk3 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.900 |
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 | 0.037 | 0.162 |
Number of reflections | 20949 | |
<I/σ(I)> | 21 | 8.7 |
Completeness [%] | 98.8 | 99.9 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1-0.4 M formic acid, 15-20% polyethylene glycol(PEG)4000, 0-20% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |