7MP1

CRYSTAL STRUCTURE OF NATIVE BOVINE ARRESTIN 1 IN COMPLEX WITH 1,5-DI-METHYLENEBISPHOSPHONATE INOSITOL TETRAKISPHOSPHATE (1,5-PCP-IP4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 21 21 2
Unit cell lengths	168.467, 187.229, 90.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.230 - 2.660
R-factor	0.2215
Rwork	0.220
R-free	0.24850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7jtb
RMSD bond length	0.004
RMSD bond angle	1.235
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.820
High resolution limit [Å]	2.660	2.660
Rmerge	0.144	2.770
Number of reflections	83087	13219
<I/σ(I)>	16.07	0.89
Completeness [%]	99.9	99.8
Redundancy	13.6
CC(1/2)	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	281	0.1 M Bis-Tris propane pH 7.0, 35% 2-Ethoxyethanol, 0.001 M Magnesium acetate, 5 mM 1,5-DI-METHYLENEBISPHOSPHONATE INOSITOL TETRAKISPHOSPHATE (1,5-PCP-IP4)