3NYV
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-18 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.272, 72.297, 67.174 |
Unit cell angles | 90.00, 103.61, 90.00 |
Refinement procedure
Resolution | 43.220 - 1.880 |
R-factor | 0.1751 |
Rwork | 0.173 |
R-free | 0.22180 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3i7c |
RMSD bond length | 0.013 |
RMSD bond angle | 1.285 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.5.0110) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.950 |
High resolution limit [Å] | 1.880 | 4.050 | 1.880 |
Rmerge | 0.048 | 0.023 | 0.481 |
Number of reflections | 36621 | ||
<I/σ(I)> | 13.4 | 32.19 | 2.29 |
Completeness [%] | 99.2 | 99.8 | 92.8 |
Redundancy | 4.2 | 4.2 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 27% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM WHI-P180; frozen directly in LN2, pH 6.5, vapor diffusion, sitting drop, temperature 298K |