3SZZ
Crystal Structure of Phosphonoacetate hydrolase from Sinorhizobium meliloti 1021 in complex with Acetate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 111.417, 111.417, 72.866 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.000 |
| R-factor | 0.1782 |
| Rwork | 0.176 |
| R-free | 0.21880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3szy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.120 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0056) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.169 |
| Number of reflections | 31574 | |
| <I/σ(I)> | 9.9 | 27.8 |
| Completeness [%] | 99.8 | |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 20% PEG3350, 0.2 M sodium chloride, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
