7A2F
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656
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 | 2016-04-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.580, 115.000, 68.450 |
| Unit cell angles | 90.00, 108.36, 90.00 |
Refinement procedure
| Resolution | 79.380 - 2.000 |
| R-factor | 0.1893 |
| Rwork | 0.188 |
| R-free | 0.22420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.411 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.380 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.091 | 0.732 |
| Rmeas | 0.112 | 0.910 |
| Rpim | 0.064 | 0.532 |
| Number of reflections | 54278 | 4098 |
| <I/σ(I)> | 9.5 | 2 |
| Completeness [%] | 94.9 | 97 |
| Redundancy | 2.8 | 2.8 |
| CC(1/2) | 0.992 | 0.440 |
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 |
