6FV9
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-007
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.203, 114.619, 68.387 |
| Unit cell angles | 90.00, 108.36, 90.00 |
Refinement procedure
| Resolution | 79.470 - 2.480 |
| R-factor | 0.20829 |
| Rwork | 0.206 |
| R-free | 0.25360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.442 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.473 | 2.522 |
| High resolution limit [Å] | 2.479 | 2.479 |
| Rmerge | 0.377 | 1.292 |
| Rmeas | 0.449 | 1.528 |
| Rpim | 0.242 | 0.810 |
| Number of reflections | 29623 | 1471 |
| <I/σ(I)> | 4.4 | 1.8 |
| Completeness [%] | 98.1 | 98 |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.916 | 0.366 |
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 pH 6.5 |
