8FE2

Structure of J-PKAc chimera complexed with Aplithianine A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.633, 171.782, 61.481
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	43.620 - 2.340
R-factor	0.1989
Rwork	0.196
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wb7
RMSD bond length	0.008
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.620	2.426
High resolution limit [Å]	2.340	2.342
Rmerge	0.045	0.420
Rpim	0.028	0.260
Number of reflections	43344	4243
<I/σ(I)>	17.59	3.54
Completeness [%]	98.5	96.7
Redundancy	3.5	3.5
CC(1/2)	0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	200 mM Lithium sulfate, 100 mM HEPES 7.5, 20% PEG 3350