6FRD
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-637
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 | 2012-03-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9173 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.980, 113.480, 68.220 |
| Unit cell angles | 90.00, 107.89, 90.00 |
Refinement procedure
| Resolution | 56.740 - 2.200 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.20859 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i15 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.622 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.740 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.069 | 0.549 |
| Rmeas | 0.100 | 0.760 |
| Rpim | 0.053 | 0.402 |
| Number of reflections | 40120 | 2673 |
| <I/σ(I)> | 11 | 2 |
| Completeness [%] | 95.9 | 87.1 |
| Redundancy | 3.5 | 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 |
