6RFN
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1018
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 | 114.713, 116.081, 68.669 |
| Unit cell angles | 90.00, 108.26, 90.00 |
Refinement procedure
| Resolution | 65.210 - 2.290 |
| R-factor | 0.16689 |
| Rwork | 0.164 |
| R-free | 0.22227 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.683 |
| 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] | 65.210 | 2.290 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.078 | 0.551 |
| Rmeas | 0.092 | 0.655 |
| Rpim | 0.049 | 0.350 |
| Number of reflections | 37946 | 388 |
| <I/σ(I)> | 10.7 | 2.3 |
| Completeness [%] | 98.3 | 96.5 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.996 | 0.864 |
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 |
