4TZR
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561
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 | 2014-01-22 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.240, 73.090, 66.240 |
| Unit cell angles | 90.00, 100.38, 90.00 |
Refinement procedure
| Resolution | 48.640 - 2.000 |
| R-factor | 0.2089 |
| Rwork | 0.207 |
| R-free | 0.24160 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.567 |
| Data scaling software | Aimless (0.1.26) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.640 | 48.640 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.152 | 0.031 | 2.247 |
| Rpim | 0.060 | 0.013 | 0.896 |
| Total number of observations | 226046 | 2588 | 16222 |
| Number of reflections | 30683 | ||
| <I/σ(I)> | 9.6 | 43.6 | 0.9 |
| Completeness [%] | 99.9 | 99.4 | 99.1 |
| Redundancy | 7.4 | 7 | 7.2 |
| CC(1/2) | 0.998 | 0.999 | 0.102 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 28% PEG 3350, 250 mM ammonium citrate, 2 mM EDTA, 5 mM DTT, 2 mM UW1561 |
