3IAF
Structure of benzaldehyde lyase A28S mutant with monomethyl 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 31 2 1 |
| Unit cell lengths | 150.962, 150.962, 195.560 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.890 - 2.800 |
| R-factor | 0.21744 |
| Rwork | 0.213 |
| R-free | 0.26038 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ag0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.097 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.122 | 0.731 |
| Number of reflections | 69063 | |
| <I/σ(I)> | 7.9 | 1.33 |
| Completeness [%] | 97.5 | 79.4 |
| Redundancy | 10.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 100 mM MES (pH 6.9), 50% v/v PEG 200, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
