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 |
