4H3D
1.95 Angstrom Crystal Structure of of Type I 3-Dehydroquinate Dehydratase (aroD) from Clostridium difficile with Covalent Modified Comenic Acid.
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 | 2009-11-25 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.275, 138.688, 66.315 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 27.640 - 1.950 |
| R-factor | 0.15788 |
| Rwork | 0.156 |
| R-free | 0.19936 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3js3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.325 |
| 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 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.067 | 0.458 |
| Number of reflections | 79221 | |
| <I/σ(I)> | 17.4 | 3.1 |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | Protein: 7.5mg/mL, 0.5M Sodium cloride, 0.01M Tris-HCl pH 8.3. Screen: 0.1M MES pH 6.5, 25% (v/v) PEG 550 MME. VAPOR DIFFUSION, SITTING DROP, temperature 295K |
