5L9H
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340
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 | 2012-04-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97631 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.540, 115.010, 68.680 |
| Unit cell angles | 90.00, 107.05, 90.00 |
Refinement procedure
| Resolution | 78.700 - 2.250 |
| R-factor | 0.18668 |
| Rwork | 0.184 |
| R-free | 0.23356 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.573 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.700 | 2.310 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.051 | 0.564 |
| Number of reflections | 39211 | |
| <I/σ(I)> | 10.8 | 2 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 3.4 | 3.4 |
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 |
