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 |