6RFW
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039
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 PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.716, 116.553, 68.525 |
| Unit cell angles | 90.00, 108.17, 90.00 |
Refinement procedure
| Resolution | 65.110 - 2.183 |
| R-factor | 0.1777 |
| Rwork | 0.175 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.558 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.110 | 2.191 |
| High resolution limit [Å] | 2.183 | 2.183 |
| Rmerge | 0.045 | 0.571 |
| Rmeas | 0.054 | 0.682 |
| Rpim | 0.029 | 0.369 |
| Number of reflections | 42706 | 462 |
| <I/σ(I)> | 15.3 | 2.1 |
| Completeness [%] | 96.9 | 97.7 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.999 | 0.889 |
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 |
