4GBC
Crystal structure of aspart insulin at pH 6.5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-20 |
Detector | OXFORD TITAN CCD |
Spacegroup name | H 3 |
Unit cell lengths | 78.150, 78.150, 36.850 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.075 - 1.778 |
R-factor | 0.1695 |
Rwork | 0.167 |
R-free | 0.22390 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.611 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.075 | 17.778 | 1.880 |
High resolution limit [Å] | 1.778 | 5.630 | 1.778 |
Rmerge | 0.046 | 0.459 | |
Total number of observations | 432 | 995 | |
Number of reflections | 7666 | ||
<I/σ(I)> | 6.8 | 13.6 | 1.9 |
Completeness [%] | 94.8 | 93.2 | 82.4 |
Redundancy | 1.6 | 1.8 | 1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 2 uL mother liquor (0.1 M MES monohydrate, pH 6.5, 1.6 M magnesium sulfate heptahydrate) + 2 uL protein (aspart insulin, 100 U/mL), VAPOR DIFFUSION, HANGING DROP, temperature 293K |