8Q6H

HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	58.839, 67.845, 107.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.940
R-factor	0.17272
Rwork	0.170
R-free	0.23679
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	1.111
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]	57.303	2.088
High resolution limit [Å]	1.940	1.940
Rmerge	0.134	1.464
Rmeas	0.146	1.598
Rpim	0.057	0.631
Number of reflections	20831	1042
<I/σ(I)>	10	1.3
Completeness [%]	93.9	64
Redundancy	6.5	6.3
CC(1/2)	0.997	0.516

Crystallization Conditions

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