8DA1

Crystal structure of Krait alpha-neurotoxin in complex with Centi-LNX-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	0.1987
Rwork	0.196
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model found by BALBES software using input sequence
RMSD bond length	0.003
RMSD bond angle	0.651
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (dev_5245)

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