3DHC
1.3 Angstrom Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homocysteine Bound to The catalytic Metal Center
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) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.775, 55.460, 79.191 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.620 - 1.300 |
| R-factor | 0.145 |
| Rwork | 0.143 |
| R-free | 0.18300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a7m |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.050 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.051 | 0.481 |
| Number of reflections | 56793 | |
| <I/σ(I)> | 14.5 | 2.1 |
| Completeness [%] | 94.4 | 67.5 |
| Redundancy | 6.6 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | Glycerol, Tris-HCl, MgCl2, N-Hexanoyl-L-Homocysteine Thiolactone, Methanol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
