3N51
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor RM-1-95
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) | 0.976 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.523, 72.754, 66.024 |
Unit cell angles | 90.00, 98.88, 90.00 |
Refinement procedure
Resolution | 39.450 - 2.100 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.24200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3i7b |
RMSD bond length | 0.010 |
RMSD bond angle | 1.124 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.094 | 0.799 |
Number of reflections | 26020 | |
<I/σ(I)> | 6.6 | 1.1 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 24% PEG 3350, 0.25 M ammonium citrate, 5 mM DTT, 2.3 mM RM-1-95; cryoprotected by quick dip into well soln + final conc. (4.5% SGPP buffer, 9% ethylene glycol, 2 mM RM-1-95), pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |