8FE5

Structure of J-PKAc chimera complexed with Aplithianine B

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	2021-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.594, 171.715, 62.204
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	43.590 - 2.510
R-factor	0.1931
Rwork	0.190
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wb7
RMSD bond length	0.009
RMSD bond angle	1.000
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]	43.590	2.600
High resolution limit [Å]	2.510	2.510
Rmerge	0.026	0.196
Number of reflections	35478	3478
<I/σ(I)>	14.75	3.47
Completeness [%]	98.3	96.64
Redundancy	2	2
CC(1/2)	0.999	0.900

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, 25% PEG 3350