4GUH
1.95 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant in Complex with Dehydroshikimate (Crystal Form #2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-06-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.838, 71.671, 171.755 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.630 - 1.950 |
| R-factor | 0.19292 |
| Rwork | 0.190 |
| R-free | 0.24735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l2i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.437 |
| 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 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.081 | 0.611 |
| Number of reflections | 34213 | |
| <I/σ(I)> | 3 | 3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 7.1 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 300 | protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, crystallization condition: Qiagen PEG B6 (0.1 M MIB buffer, pH 9.0, 25% w/v PEG1500), 25 mM dehydroquinic acid crystal soak, VAPOR DIFFUSION, SITTING DROP, temperature 300K |
