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