4GAE
Crystal structure of plasmodium dxr in complex with a pyridine-containing inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2011-08-26 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.360, 77.280, 109.410 |
Unit cell angles | 90.00, 91.50, 90.00 |
Refinement procedure
Resolution | 44.640 - 2.300 |
R-factor | 0.23 |
Rwork | 0.230 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3au9 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.300 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | CNS (1.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.340 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.064 | 0.125 |
Number of reflections | 34047 | |
<I/σ(I)> | 15.6 | 6.9 |
Completeness [%] | 89.2 | 64.8 |
Redundancy | 3.9 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | The protein solution containing 10 mg/mL PfDXR, 2 mM inhibitor, 3 mM NADPH, 2 mM MnCl2, 2 mM DTT, 50 mM Tris, pH 7.8 was mixed with an equal volume of the reservoir solution of 0.1 M Tris, pH 8.0, 20% PEG 3350, 0.3 M CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |