3Q1K
The Crystal Structure of the D-alanyl-alanine Synthetase A from Salmonella enterica Typhimurium Complexed with ADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9793 |
| 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 | 47.537 - 2.202 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDBID 3I12 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.274 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 86501 | |
| <I/σ(I)> | 7.7 | 2.55 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 9.8 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 8% PEG 4000, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
