6FE3
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.530, 114.820, 68.310 |
| Unit cell angles | 90.00, 108.25, 90.00 |
Refinement procedure
| Resolution | 57.410 - 1.620 |
| R-factor | 0.16625 |
| Rwork | 0.165 |
| R-free | 0.19039 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | in-house model |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.817 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.410 | 1.660 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.049 | 0.817 |
| Rmeas | 0.059 | 1.008 |
| Rpim | 0.032 | 0.581 |
| Number of reflections | 103764 | 6333 |
| <I/σ(I)> | 11.9 | 1.1 |
| Completeness [%] | 97.0 | 80.4 |
| Redundancy | 3.3 | 2.5 |
| CC(1/2) | 0.998 | 0.593 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES |
