1QSG
CRYSTAL STRUCTURE OF ENOYL REDUCTASE INHIBITION BY TRICLOSAN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X26C |
| Synchrotron site | NSLS |
| Beamline | X26C |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 1999-02-07 |
| Detector | ADSC QUANTUM 4r |
| Spacegroup name | P 1 |
| Unit cell lengths | 73.733, 82.077, 84.177 |
| Unit cell angles | 89.54, 87.43, 77.77 |
Refinement procedure
| Resolution | 20.000 - 1.750 |
| Rwork | 0.172 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dfi |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.030 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.044 | 0.357 |
| Number of reflections | 183224 | |
| <I/σ(I)> | 13.2 | 1.6 |
| Completeness [%] | 94.2 | 90.5 |
| Redundancy | 1.85 | 1.64 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 295.15 | PEG 4000, AMMONIUM ACETATE, SODIUM ACETATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K |
