8DA1

Crystal structure of Krait alpha-neurotoxin in complex with Centi-3FTX-D09 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	2021-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	148.326, 63.862, 77.437
Unit cell angles	90.00, 101.57, 90.00

Refinement procedure

Resolution	29.510 - 2.670
R-factor	0.1876
Rwork	0.185
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model found by BALBES software using input sequence
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.670	5.800	2.700
Rmerge	0.248	0.157	1.601
Rmeas	0.270	0.172	1.817
Rpim	0.103	0.069	0.839
Number of reflections	19031	1955	1846
<I/σ(I)>	7.4
Completeness [%]	98.7	98.2	97.3
Redundancy	6.7	6.8	4.2
CC(1/2)		0.969	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	40% PEG 400, 5% PEG 3350, 0.1M sodium acetate pH 5.5