3JS3
Crystal structure of type I 3-dehydroquinate dehydratase (aroD) from Clostridium difficile with covalent reaction intermediate
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 | 2009-08-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.472, 139.619, 66.774 |
| Unit cell angles | 90.00, 90.63, 90.00 |
Refinement procedure
| Resolution | 29.550 - 2.200 |
| R-factor | 0.19161 |
| Rwork | 0.189 |
| R-free | 0.24147 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qfe |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.537 |
| 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 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.066 | 0.614 |
| Number of reflections | 55938 | |
| <I/σ(I)> | 17.3 | 2.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | Protein solution: 7.5mg/mL, 0.25M NaCl, 1mM 3-dehydroshikimate, Tris-HCl pH 8.3. Screen solution: 0.2M Magnesium chloride, 0.1M Tris-HCl pH 7.0, 10% w/v PEG 8000 , VAPOR DIFFUSION, SITTING DROP, temperature 295K |
