5NMB
Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-05-29 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 65.893, 65.893, 262.598 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.952 - 2.500 |
R-factor | 0.1998 |
Rwork | 0.197 |
R-free | 0.26030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hc4 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.093 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.000 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 16429 | |
<I/σ(I)> | 17.4 | |
Completeness [%] | 72.7 | |
Redundancy | 10.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 290 | 0.1 M BTP pH 7.0, 3 M NaOAc |