5EN9
High resolution x-ray crystal structure of isotope-labeled ester-insulin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.98 |
Spacegroup name | I 21 3 |
Unit cell lengths | 77.981, 77.981, 77.981 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.570 - 1.500 |
R-factor | 0.1461 |
Rwork | 0.143 |
R-free | 0.17660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.029 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
Rmerge | 0.065 | 0.055 | 0.677 |
Rmeas | 0.067 | 0.057 | 0.695 |
Rpim | 0.015 | 0.013 | 0.159 |
Total number of observations | 251212 | ||
Number of reflections | 12858 | ||
<I/σ(I)> | 6.8 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 19.5 | 19.8 | 19.1 |
CC(1/2) | 0.998 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 0.1 M HEPES, 0.2 M sodium citrate tribasic dihydrate, 13% MPD |