4IZB
Crystal structure of DmdD, a crotonase superfamily enzyme that catalyzes the hydration and hydrolysis of methylthioacryloyl-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 117.660, 117.660, 117.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.733 - 1.504 |
| R-factor | 0.1348 |
| Rwork | 0.133 |
| R-free | 0.16040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hin |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.577 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | COMO |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.046 | 0.219 |
| Number of reflections | 85345 | |
| <I/σ(I)> | 31.7 | 7.8 |
| Completeness [%] | 98.4 | 91.5 |
| Redundancy | 6.7 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 100 mM Tris, 25% (w/v) PEG 3350, 200 mM NaCl , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
