3SXF
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-03 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9762 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.446, 72.238, 65.815 |
Unit cell angles | 90.00, 99.18, 90.00 |
Refinement procedure
Resolution | 39.300 - 2.040 |
R-factor | 0.2026 |
Rwork | 0.201 |
R-free | 0.23380 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3i7b |
RMSD bond length | 0.006 |
RMSD bond angle | 0.850 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (refmac_5.6.0095) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.110 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.064 | 0.695 |
Number of reflections | 28166 | |
<I/σ(I)> | 21.496 | 1.9 |
Completeness [%] | 99.8 | 99.2 |
Redundancy | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 26% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM RM-1-89; mother liquor supplemented with 10% ethylene glycol prior to freezing in LN2, pH 7.0, vapor diffusion, sitting drop, temperature 298K |