3OEX
Crystal Structure of Type I 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium with close loop conformation.
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 | 2009-12-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.147, 75.757, 94.263 |
| Unit cell angles | 90.00, 102.65, 90.00 |
Refinement procedure
| Resolution | 29.530 - 1.900 |
| R-factor | 0.15443 |
| Rwork | 0.152 |
| R-free | 0.20366 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB CODE 3L2I |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.431 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.085 | 0.389 |
| Number of reflections | 69261 | |
| <I/σ(I)> | 12.6 | 2.8 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 3.3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 295 | Protein: 7.5mGr/mL, 0.5M Sodium Cloride, 0.01M TRIS-HCL pH 8.3, 1mM 3-DHSK; Screen: ANL-2 (E7), 0.17M Ammonium acetate, 0.085M Sodium acetate pH 4.6, 25.5% PEG 4000, 15% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
