8PWE
Crystal structure of VDR complex with Novel Des-C-Ring and Aromatic-D-Ring analog 3a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-02 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 65.800, 65.800, 263.387 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.090 - 2.000 |
| R-factor | 0.1907 |
| Rwork | 0.189 |
| R-free | 0.23340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.864 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.090 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 23940 | 2321 |
| <I/σ(I)> | 16.48 | |
| Completeness [%] | 99.5 | |
| Redundancy | 30 | |
| CC(1/2) | 1.000 | 0.951 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | NaAcetate 2.5M, BisTris 0.1M pH 7 |
