7CWA
Crystal structure of PDE8A catalytic domain in complex with clofarabine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION NOVA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-07-30 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5406 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.261, 132.246, 101.916 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.260 - 2.800 |
| R-factor | 0.2909 |
| Rwork | 0.289 |
| R-free | 0.33298 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ecn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.914 |
| Data reduction software | CrysalisPro (38.41) |
| Data scaling software | CrysalisPro (38.41) |
| Phasing software | MOLREP (6.5.0) |
| Refinement software | REFMAC (6.5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.260 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.096 | 0.276 |
| Number of reflections | 13022 | 1304 |
| <I/σ(I)> | 15.84 | 4.12 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 100 mM Cacodylate Sodium pH 6.5, 15% Isopropanol, 30% ethylene glycol, 11% PEG 3350 |
