4RAB
Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-05-20 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.95369 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.728, 128.958, 62.938 |
| Unit cell angles | 90.00, 103.04, 90.00 |
Refinement procedure
| Resolution | 41.530 - 2.264 |
| R-factor | 0.2103 |
| Rwork | 0.209 |
| R-free | 0.23140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.893 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.000 |
| High resolution limit [Å] | 2.250 |
| Number of reflections | 42845 |
| Completeness [%] | 100.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 20% PEG 3350, 0.2 M sodium acetate, VAPOR DIFFUSION, HANGING DROP |
