3LB0
Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 with Citrate Bound to the Active Site.
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 |
| Unit cell lengths | 36.888, 45.853, 80.816 |
| Unit cell angles | 93.95, 101.19, 105.49 |
Refinement procedure
| Resolution | 26.300 - 1.650 |
| R-factor | 0.16249 |
| Rwork | 0.160 |
| R-free | 0.20071 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l2i |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.471 |
| 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 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.033 | 0.130 |
| Number of reflections | 56117 | |
| <I/σ(I)> | 21.2 | 5.5 |
| Completeness [%] | 93.9 | 95.4 |
| Redundancy | 2 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 295 | Protein solution:7.5 mG/mL, 0.01M Comenic acid, 0.25M Sodium Chloride, 0.01M Tris-HCL (pH 8.3) Screen solution: JCSG+ (condition 25), 0.2M Sodium Chloride, 0.1M Phosphate-citrate (pH 4.2), 20% w/v PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 295K |
