7MP2

CRYSTAL STRUCTURE OF NATIVE BOVINE ARRESTIN 1 IN COMPLEX WITH 1D-MYO-INOSITOL 1,5-BISDIPHOSPHATE TETRAKISPHOSPHATE (1,5-PP IP4)

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7JTB

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	281	0.1 M Bis-Tris propane, 35% 2-Ethoxyethanol, 0.001 mM Magnesium acetate, 5 mM 1D-MYO-INOSITOL 1,5-BISDIPHOSPHATE TETRAKISPHOSPHATE

Crystal Properties
Matthews coefficient	Solvent content
3.94	68.76

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 168.9	α = 90
b = 187.094	β = 90
c = 90.385	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

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 6M		2020-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.979460	SSRL	BL12-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	3	50	99.7	0.204	0.999	12.71	13.3		58102			87.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.18	98.7		3.623	0.596	0.69

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	7JTB	3	49.16	53859	2775	97.4	0.2114	0.2097	0.2455	RANDOM	104.153

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]
2.21			5.58		-7.79

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.599
r_dihedral_angle_4_deg	15.163
r_dihedral_angle_3_deg	15.021
r_dihedral_angle_1_deg	7.621
r_angle_refined_deg	1.243
r_angle_other_deg	1.055
r_chiral_restr	0.039
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_bond_other_d	0.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.599
r_dihedral_angle_4_deg	15.163
r_dihedral_angle_3_deg	15.021
r_dihedral_angle_1_deg	7.621
r_angle_refined_deg	1.243
r_angle_other_deg	1.055
r_chiral_restr	0.039
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11504
Nucleic Acid Atoms
Solvent Atoms	9
Heterogen Atoms	264

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
XDS	data scaling
REFMAC	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.