4I3X
Structure of phosphonoacetaldehyde dehydrogenase in complex with phosphonoacetate and cofactor NAD+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.162, 172.765, 142.596 |
| Unit cell angles | 90.00, 107.28, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.070 |
| R-factor | 0.1643 |
| Rwork | 0.162 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.066 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 136.160 | 50.000 | 2.110 |
| High resolution limit [Å] | 2.070 | 5.620 | 2.070 |
| Rmerge | 0.098 | 0.040 | 0.565 |
| Number of reflections | 250280 | ||
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 94.1 | 98.4 | 74.9 |
| Redundancy | 6.8 | 7.5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | PEG3350, pH 6.5, vapor diffusion, hanging drop, temperature 290K |
