3UPX
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1300
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 | 2011-05-27 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.290, 72.930, 66.920 |
| Unit cell angles | 90.00, 101.02, 90.00 |
Refinement procedure
| Resolution | 36.710 - 2.270 |
| R-factor | 0.2075 |
| Rwork | 0.204 |
| R-free | 0.26390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.093 |
| 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] | 39.743 | 39.743 | 2.390 |
| High resolution limit [Å] | 2.271 | 7.180 | 2.270 |
| Rmerge | 0.043 | 0.615 | |
| Total number of observations | 2764 | 12358 | |
| Number of reflections | 20869 | ||
| <I/σ(I)> | 6.9 | 10.5 | 1.2 |
| Completeness [%] | 98.6 | 98.7 | 98.1 |
| Redundancy | 4.1 | 4 | 4.1 |
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 UW1300, pH 7.5, vapor diffusion, sitting drop, temperature 298K |
