4MX9
CDPK1 from Neospora caninum in complex with inhibitor UW1294
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97939 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.380, 73.141, 66.270 |
Unit cell angles | 90.00, 99.84, 90.00 |
Refinement procedure
Resolution | 48.760 - 3.100 |
R-factor | 0.2502 |
Rwork | 0.249 |
R-free | 0.27430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4m97 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.438 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.1.29) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.300 | 65.300 | 3.310 |
High resolution limit [Å] | 3.100 | 8.770 | 3.100 |
Rmerge | 0.264 | 0.011 | 0.011 |
Total number of observations | 927 | 3714 | |
Number of reflections | 7664 | ||
<I/σ(I)> | 4.5 | 9.1 | 1.5 |
Completeness [%] | 91.7 | 90.7 | 92.6 |
Redundancy | 2.6 | 2.6 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | protein solution: 25 mM HEPES pH 7.0, 0.5 M NaCl, 5% glycerol, 5 mM DTT, 20 mM EGTA, 3mg/ml protein, 0.2 mM UW1294, 1% DMSO; crystallization buffer: 30% PEG 3350, 0.2 M ammonium citrate, 0.1 M BisTris pH 5.3, 5 mM DTT, vapor diffusion, sitting drop, temperature 298K |