3I7C
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NA-PP2
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 | 2009-05-20 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97911 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.139, 72.522, 67.116 |
| Unit cell angles | 90.00, 103.76, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.980 |
| R-factor | 0.195 |
| Rwork | 0.193 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i79 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.978 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC (refmac_5.5.0096) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.060 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.090 | 0.702 |
| Number of reflections | 30803 | |
| <I/σ(I)> | 9.2 | |
| Completeness [%] | 98.1 | 96.6 |
| Redundancy | 3.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sitting drop vapor diffusion | 6.5 | 298 | 26% PEG 3350, 0.25 M ammonium citrate, 4 mM NA-PP2; directly frozen from mother liquor, pH 6.5, sitting drop vapor diffusion, temperature 298K |
