8BAN

Secretagogin (mouse) in complex with its target peptide from SNAP-25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	110
Detector technology	PIXEL
Collection date	2020-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	71.659, 121.068, 126.374
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.420 - 2.350
R-factor	0.19722
Rwork	0.194
R-free	0.24816
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ema
RMSD bond length	0.015
RMSD bond angle	1.730
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.420	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.098	0.841
Rpim		0.529
Number of reflections	46202	4186
<I/σ(I)>	11.9	2.1
Completeness [%]	99.2	93
Redundancy	7.3	5.9
CC(1/2)	0.998	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	PEG 3350 (20%), 2 mM CaCl2, 0.1 M Bis-Tris-Propane pH 6.5, 25 mM Tris-HCl pH 8.0, 0.2 M NaI