8SZ2

Stx2A1 bound to P8 stalk peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	102.349, 102.349, 92.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.220 - 2.010
R-factor	0.1749
Rwork	0.173
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x6h
RMSD bond length	0.007
RMSD bond angle	0.788
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.010	5.510	2.010
Rmerge	0.212	0.050	2.996
Rmeas	0.218	0.051	3.077
Rpim	0.049	0.011	0.700
Number of reflections	36452	1882	1828
<I/σ(I)>	4.1
Completeness [%]	100.0	99.8	100
Redundancy	19.2	21.8	18.5
CC(1/2)	0.996	0.999	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	296	400 mM NaH2PO4 pH 4.9 and 30% PEG 400