4YUQ
CDPK1 from Eimeria tenella in complex with inhibitor UW1354
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-01-22 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.701, 94.253, 87.395 |
| Unit cell angles | 90.00, 93.06, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.800 |
| R-factor | 0.242 |
| Rwork | 0.240 |
| R-free | 0.27300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ysj |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.429 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.850 |
| High resolution limit [Å] | 2.800 | 7.580 | 2.800 |
| Rmerge | 0.184 | 0.085 | |
| Rmeas | 0.206 | 0.104 | |
| Rpim | 0.126 | 0.059 | 0.745 |
| Total number of observations | 81339 | ||
| Number of reflections | 26844 | ||
| <I/σ(I)> | 2.8 | ||
| Completeness [%] | 96.6 | 95.6 | 84.4 |
| Redundancy | 3 | 3 | 2.3 |
| CC(1/2) | 0.979 | 0.423 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | protein buffer: 25 mM HEPES pH 7.0, 5% glycerol, 500 mM NaCl, 2 mM DTT, 175 ??M EtCDPK1, 350 uM UW1354; crystallization buffer: 100 mM HEPES pH 7.0, 25% PEG 3350, 1.75% DMSO |
