6FDW
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356
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 | 111.690, 119.260, 67.970 |
Unit cell angles | 90.00, 108.38, 90.00 |
Refinement procedure
Resolution | 33.910 - 1.960 |
R-factor | 0.19221 |
Rwork | 0.190 |
R-free | 0.23697 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i15 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.796 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.910 | 2.010 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.046 | 0.937 |
Rmeas | 0.055 | 1.110 |
Rpim | 0.030 | 0.589 |
Number of reflections | 60184 | 4487 |
<I/σ(I)> | 13.6 | 1.4 |
Completeness [%] | 99.5 | 99.8 |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.999 | 0.604 |
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 |