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 |
