6UFT

Crystal structure of BoNT/B receptor-binding domain in complex with VHH JLK-G12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	153.240, 53.190, 114.410
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	38.278 - 2.900
R-factor	0.214808450038
Rwork	0.212
R-free	0.25754
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nm1
RMSD bond length	0.004
RMSD bond angle	0.697
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.280	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.120	0.611
Rpim	0.120	0.610
Number of reflections	20044	3260
<I/σ(I)>	7.4
Completeness [%]	96.7
Redundancy	3.2
CC(1/2)	0.964	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M ammonium sulfate, 14 % PEG 8000, 0.1 M MES pH 6.0