6FTM
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048
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 | 2015-08-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 149.052, 114.730, 63.800 |
| Unit cell angles | 90.00, 109.43, 90.00 |
Refinement procedure
| Resolution | 70.280 - 2.100 |
| R-factor | 0.15911 |
| Rwork | 0.157 |
| R-free | 0.19758 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.834 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.280 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.103 | 0.475 |
| Rmeas | 0.125 | 0.589 |
| Rpim | 0.069 | 0.343 |
| Number of reflections | 58838 | 4554 |
| <I/σ(I)> | 7.1 | 2.3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.1 | 2.8 |
| CC(1/2) | 0.992 | 0.603 |
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 |
