4I3U
Structure of phosphonoacetaldehyde dehydrogenase in complex with phosphonoacetaldehyde
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 | 93.350, 172.880, 138.970 |
Unit cell angles | 90.00, 106.73, 90.00 |
Refinement procedure
Resolution | 39.111 - 2.100 |
R-factor | 0.2118 |
Rwork | 0.210 |
R-free | 0.25250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.567 |
Data scaling software | XSCALE |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.111 | 50.000 | 2.200 |
High resolution limit [Å] | 2.100 | 7.000 | 2.100 |
Rmerge | 0.098 | 0.021 | 0.536 |
Number of reflections | 236736 | ||
<I/σ(I)> | 9.36 | 36.86 | 1.64 |
Completeness [%] | 96.5 | 94.2 | 90.3 |
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 |