4A5A
Crystal structure of the C258S/C268S variant of Toxoplasma gondii nucleoside triphosphate diphosphohydrolase 3 (NTPDase3) in complex with magnesium and AMPPNP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 71.953, 150.668, 486.988 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.850 |
| R-factor | 0.23627 |
| Rwork | 0.234 |
| R-free | 0.28411 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4a57 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.450 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0116) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.000 | 3.000 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.170 | 0.450 |
| Number of reflections | 61587 | |
| <I/σ(I)> | 5 | 5 |
| Completeness [%] | 98.3 | 94.3 |
| Redundancy | 3.7 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 100 MM KCL, 10 MM MGCL2, 50 MM TRIS PH 8.5, 30% PEG 400, 2 MM AMPPNP AND 10 MM MAGNESIUM ACETATE. |
