3IAE
Structure of benzaldehyde lyase A28S mutant with benzoylphosphonate
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 | 2006-12-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 150.856, 150.856, 97.240 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.550 - 2.300 |
| R-factor | 0.20728 |
| Rwork | 0.204 |
| R-free | 0.23357 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d7k |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.289 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.097 | 0.684 |
| Number of reflections | 60258 | |
| <I/σ(I)> | 10.2 | 1.53 |
| Completeness [%] | 99.3 | 94.8 |
| Redundancy | 8.6 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 100 mM MES, 50% v/v PEG 200, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
