3ISA
CRYSTAL STRUCTURE OF putative enoyl-CoA hydratase/isomerase FROM Bordetella parapertussis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2009-08-19 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 203.837, 120.825, 78.577 |
| Unit cell angles | 90.00, 110.37, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.760 |
| R-factor | 0.16677 |
| Rwork | 0.166 |
| R-free | 0.20831 |
| Structure solution method | SAD |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.3.0034) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.820 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.840 | |
| Number of reflections | 175921 | |
| <I/σ(I)> | 5.5 | 0.6 |
| Completeness [%] | 97.3 | 87.7 |
| Redundancy | 2.1 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 294 | 1.5M SODIUM CHLORIDE, PH 7.5, 10% ETHANOL, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
