5FOZ
De novo structure of the binary mosquito larvicide BinAB at pH 10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE CXI |
Synchrotron site | SLAC LCLS |
Beamline | CXI |
Temperature [K] | 287 |
Detector technology | PIXEL |
Collection date | 2015-02-13 |
Detector | PIXEL ARRAY DETECTOR CSPAD |
Wavelength(s) | 1.459 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.670, 97.286, 127.654 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.045 - 2.400 |
R-factor | 0.1667 |
Rwork | 0.165 |
R-free | 0.21120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5foy |
RMSD bond length | 0.002 |
RMSD bond angle | 0.611 |
Data reduction software | cctbx.xfel |
Data scaling software | cctbx.prime |
Phasing software | SHELXD |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.300 | 2.350 |
High resolution limit [Å] | 2.300 | 2.300 |
Number of reflections | 6542289 | |
<I/σ(I)> | 8.3 | 5.3 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 88.8 | 19.2 |
CC(1/2) | 0.973 | 0.341 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 10 | NATURALLY OCCURRING NANOCRYSTALS FORMED IN VIVO, pH 10 |