5IEN
Structure of CDL2.2, 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 | 2014-09-27 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.831, 60.415, 93.942 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.082 - 2.089 |
R-factor | 0.2093 |
Rwork | 0.206 |
R-free | 0.24080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hx8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.762 |
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 | 2.160 |
High resolution limit [Å] | 2.090 | 4.500 | 2.090 |
Rmerge | 0.078 | 0.045 | 0.532 |
Rmeas | 0.082 | 0.048 | 0.566 |
Rpim | 0.024 | 0.015 | 0.190 |
Total number of observations | 183753 | ||
Number of reflections | 16992 | ||
<I/σ(I)> | 13.5 | ||
Completeness [%] | 99.7 | 99.7 | 97.5 |
Redundancy | 10.8 | 10.4 | 7.8 |
CC(1/2) | 0.999 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M HEPES sodium pH 7.5, 1.4 M Sodium citrate |