5W9R
Toxoplasma Gondii CDPK1 in complex with inhibitor LJQ138
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.010, 73.250, 65.240 |
| Unit cell angles | 90.00, 98.66, 90.00 |
Refinement procedure
| Resolution | 41.310 - 2.700 |
| R-factor | 0.236 |
| Rwork | 0.235 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.640 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.310 | 47.000 | 2.750 |
| High resolution limit [Å] | 2.700 | 7.320 | 2.700 |
| Rmerge | 0.029 | 0.561 | |
| Rmeas | 0.034 | 0.648 | |
| Rpim | 0.017 | 0.321 | |
| Number of reflections | 12320 | ||
| Completeness [%] | 99.8 | 99.3 | |
| Redundancy | 3.9 | 4.1 | |
| CC(1/2) | 0.997 | 0.798 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 28% PEG3350, 0.2M NaCl, 0.1M Hepes pH7.5, 5 % ethylene glycol, 5% glycerol |
