4JBV
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1268
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-24 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.210, 72.280, 66.590 |
| Unit cell angles | 90.00, 103.95, 90.00 |
Refinement procedure
| Resolution | 46.790 - 1.950 |
| R-factor | 0.2004 |
| Rwork | 0.198 |
| R-free | 0.23890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.963 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.177 | 48.177 | 2.060 |
| High resolution limit [Å] | 1.950 | 6.170 | 1.950 |
| Rmerge | 0.036 | 0.718 | |
| Total number of observations | 4080 | 16844 | |
| Number of reflections | 32161 | ||
| <I/σ(I)> | 8.2 | 13.3 | 1 |
| Completeness [%] | 99.1 | 99.7 | 97 |
| Redundancy | 3.9 | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 24% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2 mM UW1268, pH 7.5, vapor diffusion, sitting drop, temperature 298K |
