5IN9
Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, an inhibitor based on the BnIm and Radamide scaffolds.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 80 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-06-19 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.020, 65.650, 95.860 |
| Unit cell angles | 90.00, 92.91, 90.00 |
Refinement procedure
| Resolution | 47.868 - 2.600 |
| R-factor | 0.1827 |
| Rwork | 0.175 |
| R-free | 0.24770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gfd |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.295 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 47.900 |
| High resolution limit [Å] | 2.600 |
| Number of reflections | 16605 |
| <I/σ(I)> | 22.93 |
| Completeness [%] | 100.0 |
| Redundancy | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | Crystals were grown in 35% PEG 400, 100 mM Tris pH 7.5, 120 mM magnesium chloride. Crystals were harvested and soaked in mother liquor containing 10 mM inhibitor. Glycerol was added and crystals were subsequently cryo-cooled with liquid nitrogen |
