8D9Y

Crystal structure of Taipan 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	P 1
Unit cell lengths	77.808, 87.228, 101.302
Unit cell angles	109.29, 104.25, 106.48

Refinement procedure

Resolution	29.540 - 2.200
R-factor	0.2133
Rwork	0.212
R-free	0.26460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model found by BALBES software using input sequence
RMSD bond length	0.002
RMSD bond angle	0.555
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	2.280
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