7QPN

Crystal Structure of Phosphatidylinositol 5-Phosphate 4-Kinase (PI5P4K2C) bound to an allosteric inhibitor and AMP-PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	47.921, 65.625, 117.120
Unit cell angles	90.00, 93.16, 90.00

Refinement procedure

Resolution	116.940 - 1.950
R-factor	0.1951
Rwork	0.192
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gk9
RMSD bond length	0.010
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.940	2.140
High resolution limit [Å]	1.950	1.950
Number of reflections	39543	1978
<I/σ(I)>	9.2
Completeness [%]	91.7	56.5
Redundancy	5.4	5.1
CC(1/2)	0.996	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% Peg5KMME, 0.3M Ammonium Tartrate, 100mM PCTP, pH 7.5