3I7B
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NM-PP1
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) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.243, 72.851, 65.713 |
| Unit cell angles | 90.00, 98.78, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.988 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i79 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.878 |
| 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] | 1.988 | 1.988 |
| Rmerge | 0.065 | 0.741 |
| Number of reflections | 30350 | |
| <I/σ(I)> | 8.3 | 1.9 |
| Completeness [%] | 99.8 | 98.1 |
| Redundancy | 4.2 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sitting drop vapor diffusion | 6.5 | 298 | 26% PEG 3350, 0.18 M ammonium citrate, 4 mM NM-PP1; cryoprotected with 10% ethylene glycol, pH 6.5, sitting drop vapor diffusion, temperature 298K |
