5FOY
De novo structure of the binary mosquito larvicide BinAB at pH 7
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 | 2013-11-09 |
Detector | PIXEL ARRAY DETECTOR CSPAD |
Wavelength(s) | 1.212 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.887, 97.416, 128.354 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.687 - 2.250 |
R-factor | 0.165 |
Rwork | 0.164 |
R-free | 0.20010 |
Structure solution method | MIRAS |
Starting model (for MR) | NONE |
RMSD bond length | 0.006 |
RMSD bond angle | 1.359 |
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] | 43.500 | 2.290 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 6591964 | |
<I/σ(I)> | 8.8 | 5.7 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 65.9 | 4.8 |
CC(1/2) | 0.968 | 0.262 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | NATURALLY OCCURRING NANOCRYSTALS FORMED IN VIVO, pH 7 |