4GBI
Crystal structure of aspart insulin at pH 6.5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE D03B-MX1 |
Synchrotron site | LNLS |
Beamline | D03B-MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-10-17 |
Detector | MAR CCD 165 mm |
Spacegroup name | H 3 |
Unit cell lengths | 78.290, 78.290, 36.910 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.145 - 2.502 |
R-factor | 0.1578 |
Rwork | 0.152 |
R-free | 0.20230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zeh |
RMSD bond length | 0.018 |
RMSD bond angle | 1.954 |
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] | 39.145 | 24.968 | 2.640 |
High resolution limit [Å] | 2.502 | 7.910 | 2.502 |
Rmerge | 0.041 | 0.470 | |
Total number of observations | 109 | 636 | |
Number of reflections | 2607 | ||
<I/σ(I)> | 8.8 | 13.6 | 1 |
Completeness [%] | 89.3 | 63.8 | 92.5 |
Redundancy | 1.7 | 1.8 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 2 uL mother liquor (0.1 M MES, pH 6.5, 1.6 M magnesium sulfate heptahydrate) + 2 uL protein (aspart insulin, 100 U/mL), VAPOR DIFFUSION, HANGING DROP, temperature 293K |