5IEO
Structure of CDL2.3a, 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 | 2015-01-07 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 71.132, 71.132, 62.119 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.811 - 1.851 |
R-factor | 0.1636 |
Rwork | 0.161 |
R-free | 0.19130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hx8 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.188 |
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 | 1.920 |
High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
Rmerge | 0.059 | 0.045 | 0.236 |
Rmeas | 0.063 | ||
Rpim | 0.020 | ||
Total number of observations | 145264 | ||
Number of reflections | 14121 | ||
<I/σ(I)> | 17.6 | ||
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 10.3 | 9.2 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M HEPES sodium pH 7.5, 1.25 M Sodium citrate |