3T4E
1.95 Angstrom Crystal Structure of Shikimate 5-dehydrogenase (AroE) from Salmonella enterica subsp. enterica serovar Typhimurium in Complex with NAD
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 | 2011-07-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.049, 111.392, 66.380 |
| Unit cell angles | 90.00, 96.20, 90.00 |
Refinement procedure
| Resolution | 28.390 - 1.950 |
| R-factor | 0.16831 |
| Rwork | 0.166 |
| R-free | 0.22006 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1o9b |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.490 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| 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 | 0.077 | 0.501 |
| Number of reflections | 39301 | |
| <I/σ(I)> | 17.7 | 2.8 |
| Completeness [%] | 93.6 | 97 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 295 | Protein solution: 7.5 mG/mL, 0.25M Sodium chloride. 0.01M Tris HCl pH 8.3, Screen solution: PEG's (H3), 0.2M Sodium phosphate, 20% (w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
