3TWA
Crystal structure of gluconate dehydratase (TARGET EFI-501679) from Salmonella enterica subsp. enterica serovar Enteritidis str. P125109 complexed with magnesium and glycerol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-23 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 144.676, 144.676, 446.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.16863 |
| Rwork | 0.167 |
| R-free | 0.20614 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tw9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.274 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.790 |
| High resolution limit [Å] | 1.758 | 1.760 |
| Rmerge | 0.900 | |
| Number of reflections | 233074 | |
| <I/σ(I)> | 5.1 | 2.2 |
| Completeness [%] | 100.0 | 99.7 |
| Redundancy | 6.7 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 0.2M AMMONIUM ACETATE, 100MM TRIS-HCL PH 8.5, 25% PEG3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
