2HAS
Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-07-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9195 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.100, 51.669, 131.715 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.960 |
| R-factor | 0.188 |
| Rwork | 0.186 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ie8 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.020 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.030 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.079 | 0.228 |
| Number of reflections | 22314 | |
| <I/σ(I)> | 41.6 | 5.6 |
| Completeness [%] | 99.0 | 91.6 |
| Redundancy | 5.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | Ammonium sulphate 1.4M, Mes 0.1M, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
