8Q6F

HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	59.211, 67.553, 106.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.506
R-factor	0.18147
Rwork	0.179
R-free	0.22386
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.107
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]	57.111	1.620
High resolution limit [Å]	1.506	1.506
Rmerge	0.039	0.647
Rmeas	0.044	0.754
Rpim	0.020	0.381
Number of reflections	43748	2187
<I/σ(I)>	16.5	1.6
Completeness [%]	87.2	64.5
Redundancy	4.7	3.8
CC(1/2)	0.999	0.766

Crystallization Conditions

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