3DHA
An Ultral High Resolution Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homoserine Bound at An Alternative Site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.929, 55.604, 78.703 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.000 - 0.950 |
| R-factor | 0.1327 |
| Rwork | 0.133 |
| R-free | 0.16900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a7m |
| RMSD bond length | 0.018 |
| RMSD bond angle | 0.036 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 0.980 |
| High resolution limit [Å] | 0.950 | 0.950 |
| Rmerge | 0.091 | 0.371 |
| Number of reflections | 141032 | |
| <I/σ(I)> | 12.5 | 2 |
| Completeness [%] | 93.9 | 61.9 |
| Redundancy | 6.3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | Glycerol, Tris-HCl, PEG4000, MgCl2, N-hexanoyl-L-homoserine lactone, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
