6FE3
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439
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 | 2017-02-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.530, 114.820, 68.310 |
Unit cell angles | 90.00, 108.25, 90.00 |
Refinement procedure
Resolution | 57.410 - 1.620 |
R-factor | 0.16625 |
Rwork | 0.165 |
R-free | 0.19039 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | in-house model |
RMSD bond length | 0.019 |
RMSD bond angle | 1.817 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.410 | 1.660 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.049 | 0.817 |
Rmeas | 0.059 | 1.008 |
Rpim | 0.032 | 0.581 |
Number of reflections | 103764 | 6333 |
<I/σ(I)> | 11.9 | 1.1 |
Completeness [%] | 97.0 | 80.4 |
Redundancy | 3.3 | 2.5 |
CC(1/2) | 0.998 | 0.593 |
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 |