3R9S
Structure of a carnitinyl-CoA dehydratase from Mycobacterium avium 104
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-01-23 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.740, 74.961, 76.982 |
| Unit cell angles | 90.00, 112.76, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.1768 |
| Rwork | 0.174 |
| R-free | 0.22650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r0o |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.241 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 5.970 | 2.200 |
| Rmerge | 0.095 | 0.043 | 0.374 |
| Number of reflections | 40794 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 99.5 | 100 | 99.8 |
| Redundancy | 3.7 | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 20% PEG3350, cryoprotectant: 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
