4GUG
1.62 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant in Complex with Dehydroshikimate (Crystal Form #1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-03 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97850 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.703, 64.266, 81.045 |
Unit cell angles | 90.00, 93.89, 90.00 |
Refinement procedure
Resolution | 29.860 - 1.620 |
R-factor | 0.17531 |
Rwork | 0.173 |
R-free | 0.20827 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l2i |
RMSD bond length | 0.020 |
RMSD bond angle | 1.971 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.650 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.054 | 0.525 |
Number of reflections | 57849 | |
<I/σ(I)> | 21.2 | 2.6 |
Completeness [%] | 97.2 | 95 |
Redundancy | 3.8 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 300 | protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, pH 8.3, 3 mM dehydroquinic acid, crystallization condition: 0.19 M sodium chloride, 17.9% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K |