2I80
Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-10-10 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.730, 66.082, 78.789 |
| Unit cell angles | 90.00, 96.57, 90.00 |
Refinement procedure
| Resolution | 79.060 - 2.190 |
| R-factor | 0.191 |
| Rwork | 0.188 |
| R-free | 0.25063 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ehi |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.715 |
| Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.000 | 2.250 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.052 | 0.177 |
| Number of reflections | 33377 | |
| <I/σ(I)> | 21.5 | 3.81 |
| Completeness [%] | 94.1 | 76.3 |
| Redundancy | 5.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |
