6QGP
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
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 | 115.621, 115.344, 68.585 |
Unit cell angles | 90.00, 108.32, 90.00 |
Refinement procedure
Resolution | 65.110 - 1.942 |
R-factor | 0.18126 |
Rwork | 0.179 |
R-free | 0.22457 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i15 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.500 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.110 | 1.976 |
High resolution limit [Å] | 1.942 | 1.942 |
Rmerge | 0.106 | 0.863 |
Rmeas | 0.127 | 1.026 |
Rpim | 0.069 | 0.550 |
Number of reflections | 58668 | 2997 |
<I/σ(I)> | 9.2 | 2.1 |
Completeness [%] | 93.3 | 96.3 |
Redundancy | 3.3 | 3.4 |
CC(1/2) | 0.991 | 0.660 |
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 |