4RAQ
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 | 2013-08-05 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.95369 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.328, 92.605, 115.013 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.900 - 2.530 |
R-factor | 0.1844 |
Rwork | 0.177 |
R-free | 0.26910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.159 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 92.610 |
High resolution limit [Å] | 2.530 |
Number of reflections | 27294 |
Completeness [%] | 100.0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 0.2 M calcium acetate, 0.1 M Tris-HCl, pH 7.5, 20% PEG3000, VAPOR DIFFUSION, HANGING DROP |