8V13

Crystal structure of Black mamba toxin in complex with Centi-SNX-B03 antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979497
Spacegroup name	C 1 2 1
Unit cell lengths	103.539, 72.252, 179.656
Unit cell angles	90.00, 91.99, 90.00

Refinement procedure

Resolution	30.010 - 1.800
R-factor	0.18163
Rwork	0.181
R-free	0.22943
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.704
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.010	30.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.047	0.025	0.809
Rmeas	0.056	0.029	0.941
Rpim	0.029	0.015	0.475
Number of reflections	121160	12455	11910
<I/σ(I)>	11.1
Completeness [%]	98.8	99.4	98
Redundancy	3.7	3.6	3.8
CC(1/2)	0.998	0.999	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Tris pH 8.5, 20% PEG4000, 0.2M Sodium Acetate