4PES
Crystal structure of insulin degrading enzyme complexed with inhibitor tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-12 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.754, 116.087, 123.923 |
| Unit cell angles | 90.00, 98.09, 90.00 |
Refinement procedure
| Resolution | 122.690 - 2.210 |
| R-factor | 0.20926 |
| Rwork | 0.209 |
| R-free | 0.25606 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2g47 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.331 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 122.690 | |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 119894 | |
| <I/σ(I)> | 7.9 | |
| Completeness [%] | 98.8 | |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | 20% PEG3350, 0.2 mM sodium thiocyanate |
