5JBI
Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-19 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.87260 |
Spacegroup name | P 1 |
Unit cell lengths | 51.657, 56.397, 85.919 |
Unit cell angles | 103.60, 102.96, 100.46 |
Refinement procedure
Resolution | 30.000 - 1.700 |
R-factor | 0.18089 |
Rwork | 0.179 |
R-free | 0.21014 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5jaz |
RMSD bond length | 0.008 |
RMSD bond angle | 1.213 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.780 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.092 | 0.762 |
Number of reflections | 95833 | |
<I/σ(I)> | 7.9 | 1.8 |
Completeness [%] | 97.8 | 96.5 |
Redundancy | 3.6 | 3.5 |
CC(1/2) | 0.996 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 10% PEG 8000, 20%ethylene glycol 0.1M MES/imidazole, pH 6.5 0.02M each alcohol: 1,6-hexanediol 1-butanol (RS)-1,2-propanediol 2-propanol 1,4-butanediol 1,3-propanediol |