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 |