6AOM
Structure of molecular chaperone Grp94 bound to selective inhibitor methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 197.5 |
Detector technology | CCD |
Collection date | 2017-06-07 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.454, 84.233, 94.966 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.420 - 2.870 |
R-factor | 0.2075 |
Rwork | 0.200 |
R-free | 0.27160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gfd |
RMSD bond length | 0.010 |
RMSD bond angle | 1.235 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.420 | 2.972 |
High resolution limit [Å] | 2.870 | 2.870 |
Rmerge | 0.142 | 0.404 |
Number of reflections | 12437 | |
<I/σ(I)> | 26.9 | |
Completeness [%] | 99.0 | |
Redundancy | 13.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 289 | 30 mg/mL protein in 100 mM bicine, pH 7.8 mixed 1:1 with mother liquor (35-39% PEG400, 7.5-10% glycerol, 100 mM bicine, pH 7.8, 75 mM magnesium chloride, crystals harvested into mother liquor + 2 mM inhibitor, soaked for 4 days. Afterward, glycerol was added to 25% and crystals were harvested and immediately cryocooled with liquid nitrogen. |