5ZNI
Plasmodium falciparum purine nucleoside phosphorylase in complex with mefloquine
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 | 2017-07-21 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 1.000 |
Spacegroup name | H 3 2 |
Unit cell lengths | 95.591, 95.591, 136.571 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.940 - 2.300 |
R-factor | 0.1827 |
Rwork | 0.179 |
R-free | 0.24590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sq6 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.746 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.940 | 25.940 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.049 | 0.025 | 0.090 |
Rmeas | 0.054 | 0.029 | 0.100 |
Rpim | 0.023 | 0.014 | 0.042 |
Total number of observations | 59291 | 692 | 5949 |
Number of reflections | 10842 | 174 | 1065 |
<I/σ(I)> | 21.6 | 29.5 | 10.5 |
Completeness [%] | 99.6 | 83.1 | 100 |
Redundancy | 5.5 | 4 | 5.6 |
CC(1/2) | 0.998 | 0.998 | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M magnesium formate |