4GUJ
1.50 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Shikimate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-08-06 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.620, 74.966, 63.042 |
Unit cell angles | 90.00, 100.49, 90.00 |
Refinement procedure
Resolution | 28.660 - 1.500 |
R-factor | 0.15674 |
Rwork | 0.155 |
R-free | 0.18237 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l2i |
RMSD bond length | 0.009 |
RMSD bond angle | 1.421 |
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 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.045 | 0.367 |
Number of reflections | 69175 | |
<I/σ(I)> | 25.5 | 3.8 |
Completeness [%] | 96.9 | 94.5 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 300 | protein: 7.5 mg/mL in 0.5 M sodium shikimate, 0.01 M Tris-HCl, crystallization condition: Qiagen PEG II B8 (0.01 M nickel chloride, 0.1 M Tris, pH 8.5, 20% w/v PEG2000 MME), crystal incubated in and frozen from 2 M sodium shikimate, VAPOR DIFFUSION, SITTING DROP, temperature 300K |