2FOI
Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-10-10 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 130.861, 130.861, 82.687 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.770 - 2.500 |
| R-factor | 0.19655 |
| Rwork | 0.193 |
| R-free | 0.25493 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1NHD |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.517 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 33.800 |
| High resolution limit [Å] | 2.500 |
| Number of reflections | 23997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 2.35 M (NH4)2SO4, 100 sodium acetate buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
