9GRO

Crystal structure of the engineered C-terminal phosphatase domain from Saccharomyces cerevisiae Vip1 in complex with 1,5-InsP8 (phosphatase dead mutant, loop deletion residues 848-918)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-25
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000000
Spacegroup name	P 31 2 1
Unit cell lengths	114.586, 114.586, 172.179
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.680 - 2.360
R-factor	0.2302
Rwork	0.228
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.572
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.680	2.510
High resolution limit [Å]	2.360	2.360
Rmeas	0.110	2.950
Number of reflections	54137	8604
<I/σ(I)>	19.6	1
Completeness [%]	99.9	99.6
Redundancy	20.4
CC(1/2)	1.000	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	Morpheus II screen condition H2, 32.5% v/v Precipitant Mix 6: 25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol; 0.04M Polyamines: 0.01M Spermine tetrahydrochloride, 0.01M Spermidine trihydrochloride, 0.01M 1,4-Diaminobutane dihydrochloride, 0.01M DL-Ornithine monohydrochloride; 0.1M Buffer System 4: pH6.5 MOPSO, Bis-Tris