3I12
The crystal structure of the D-alanyl-alanine synthetase A from Salmonella enterica subsp. enterica serovar Typhimurium str. LT2
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9794, 0.9796 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.153, 85.813, 230.893 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.540 - 2.200 |
| R-factor | 0.1996 |
| Rwork | 0.197 |
| R-free | 0.24918 |
| Structure solution method | MAD |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.976 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.5.0054) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.470 | 2.259 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.088 | 0.799 |
| Number of reflections | 82073 | |
| <I/σ(I)> | 29.56 | 2.34 |
| Completeness [%] | 99.9 | 98.76 |
| Redundancy | 9.8 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 0.1M HEPES, 25% PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
