6FDX
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086
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 | 2016-09-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.102, 116.385, 68.310 |
Unit cell angles | 90.00, 108.67, 90.00 |
Refinement procedure
Resolution | 57.100 - 2.310 |
R-factor | 0.17218 |
Rwork | 0.169 |
R-free | 0.23191 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.607 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.100 | 2.340 |
High resolution limit [Å] | 2.310 | 2.310 |
Rmerge | 0.051 | 0.501 |
Rmeas | 0.061 | 0.592 |
Rpim | 0.033 | 0.312 |
Number of reflections | 36029 | 1815 |
<I/σ(I)> | 12.3 | 2.5 |
Completeness [%] | 97.1 | 96.7 |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.999 | 0.910 |
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 |