5IEP
Structure of CDL2.3b, a computationally designed Vitamin-D3 binder
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-01-12 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 71.848, 71.848, 60.787 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.131 - 1.893 |
R-factor | 0.2295 |
Rwork | 0.228 |
R-free | 0.24450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hx8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.826 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.053 | 0.049 | 0.242 |
Rmeas | 0.056 | ||
Rpim | 0.015 | ||
Total number of observations | 169543 | ||
Number of reflections | 13126 | ||
<I/σ(I)> | 24.7 | ||
Completeness [%] | 99.6 | 99.5 | 97.2 |
Redundancy | 12.9 | 12.1 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M Sodium acetate, 0.1 M Sodium cacodylate pH 6.5, 32% PEG8000 |