5G2B
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008
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 | 2016-03-07 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.360, 115.740, 68.410 |
| Unit cell angles | 90.00, 108.70, 90.00 |
Refinement procedure
| Resolution | 64.800 - 1.830 |
| R-factor | 0.18496 |
| Rwork | 0.183 |
| R-free | 0.22066 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.771 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.800 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.080 | 1.170 |
| Number of reflections | 72702 | |
| <I/σ(I)> | 9.7 | 1 |
| Completeness [%] | 98.0 | 98.4 |
| Redundancy | 3.3 | 3.5 |
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; VAPOR DIFFUSION, HANGING DROP, 4 DEGREE |
