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 |