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 |