8EM8
Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 95.145, 127.986, 213.728 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.650 - 2.540 |
| R-factor | 0.2205 |
| Rwork | 0.218 |
| R-free | 0.26260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dyk |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.202 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.580 |
| High resolution limit [Å] | 2.540 | 6.890 | 2.540 |
| Rmerge | 0.118 | 0.062 | 0.972 |
| Rmeas | 0.135 | 0.071 | 1.131 |
| Rpim | 0.064 | 0.034 | 0.568 |
| Total number of observations | 180532 | ||
| Number of reflections | 44070 | 2327 | 2172 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 99.4 | 98 | 99.5 |
| Redundancy | 4.1 | 3.9 | 3.7 |
| CC(1/2) | 0.994 | 0.479 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG3350, 0.2M KCL |
