8D9Y

Crystal structure of Taipan 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	P 1
Unit cell lengths	77.808, 87.228, 101.302
Unit cell angles	109.29, 104.26, 106.48

Refinement procedure

Resolution	29.540 - 2.200
R-factor	0.2103
Rwork	0.209
R-free	0.26230
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	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.074	0.042	0.400
Rmeas	0.099	0.056	0.531
Rpim	0.065	0.037	0.346
Total number of observations	200208
Number of reflections	99175	10040	8675
<I/σ(I)>	6.4
Completeness [%]	86.8	87.7	76.1
Redundancy	2	2	2
CC(1/2)		0.990	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100mM Sodium Acetate pH 5.5, 14% PEG8000, 2.65% PEG 400, 500mM NaCl