8Q6G

HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 21 21 21
Unit cell lengths	57.737, 67.838, 106.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.541
R-factor	0.16999
Rwork	0.167
R-free	0.22134
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.021
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	Aimless (v0.7.9)
Phasing software	REFMAC (5.8.0405)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.285	1.708
High resolution limit [Å]	1.541	1.541
Rmerge	0.095	1.119
Rmeas	0.106	1.233
Rpim	0.047	0.512
Number of reflections	33639	1682
<I/σ(I)>	8.4	1.6
Completeness [%]	93.6	68.9
Redundancy	4.9	5.7
CC(1/2)	0.997	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Sodium Formate