8OXS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1S5E	stripped of solvent and ligand molecules, used one copy of the holotoxin (1 A subunit, 5 B subunits) as the search model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	Crystallization mix: 20% w/v PEG 6K 0.1 M HEPES pH 7.0 0.2 M NH4Cl Protein storage buffer: 0.05 M Tris/HCl pH 7.5 0.2 M NaCl 0.05 M D-(+)-galactose

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.2

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M-F		2022-09-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.87313	ESRF	ID23-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.6	48.9	99.9	0.18	0.196	0.076	0.995	6.6	6.7		195625			21.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.63	99.7		1	1	1	0.997	0.6	6.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.6	48.9	195625	2055	99.781	0.194	0.1932	0.2239	23.729

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.714		0.019	2.141		-1.376

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	15.6
r_dihedral_angle_3_deg	14.264
r_dihedral_angle_2_deg	8.16
r_dihedral_angle_1_deg	7.1
r_lrange_it	4.914
r_lrange_other	4.914
r_scangle_it	3.35
r_scangle_other	3.35
r_mcangle_it	2.424
r_mcangle_other	2.424

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	15.6
r_dihedral_angle_3_deg	14.264
r_dihedral_angle_2_deg	8.16
r_dihedral_angle_1_deg	7.1
r_lrange_it	4.914
r_lrange_other	4.914
r_scangle_it	3.35
r_scangle_other	3.35
r_mcangle_it	2.424
r_mcangle_other	2.424
r_scbond_it	2.094
r_scbond_other	2.094
r_mcbond_it	1.555
r_mcbond_other	1.555
r_angle_refined_deg	1.445
r_angle_other_deg	0.489
r_nbd_refined	0.211
r_symmetry_nbd_other	0.186
r_nbd_other	0.183
r_nbtor_refined	0.173
r_symmetry_nbd_refined	0.163
r_symmetry_xyhbond_nbd_refined	0.157
r_xyhbond_nbd_refined	0.151
r_metal_ion_refined	0.121
r_symmetry_nbtor_other	0.076
r_chiral_restr	0.069
r_symmetry_xyhbond_nbd_other	0.029
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001