5GO1
Structural, Functional characterization and discovery of novel inhibitors of Leishmania amazonensis Nucleoside Diphosphatase Kinase (NDK)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.954 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 115.180, 115.180, 62.180 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 99.750 - 2.500 |
R-factor | 0.22707 |
Rwork | 0.225 |
R-free | 0.26550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ngr |
RMSD bond length | 0.020 |
RMSD bond angle | 1.992 |
Data reduction software | iMOSFLM (7.0.9) |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 99.750 | 2.640 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.072 | 0.790 |
Number of reflections | 8621 | |
<I/σ(I)> | 19.8 | 2.3 |
Completeness [%] | 98.4 | 95.2 |
Redundancy | 13.8 | 10.1 |
CC(1/2) | 0.990 | 0.768 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | PEG MME 500, Bis-Tris Propane, Magnesium chloride, 30% ethylene glycol used as cryoprotectant |