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 |