4ONA
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-04-29 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.270, 72.631, 67.200 |
| Unit cell angles | 90.00, 102.36, 90.00 |
Refinement procedure
| Resolution | 48.700 - 2.400 |
| R-factor | 0.19028 |
| Rwork | 0.187 |
| R-free | 0.24795 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4m84 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.411 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.1.26) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.700 | 48.700 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.155 | 0.019 | 0.019 |
| Number of reflections | 17101 | ||
| <I/σ(I)> | 7.5 | 23.1 | 1.4 |
| Completeness [%] | 95.5 | 100 | 96.7 |
| Redundancy | 3.1 | 3.7 | 3.1 |
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 UW1517, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
