8FEC

Structure of J-PKAc chimera complexed with Aplithianine derivative

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	2022-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	50.640, 59.100, 91.008
Unit cell angles	88.95, 86.14, 89.86

Refinement procedure

Resolution	50.530 - 2.700
R-factor	0.2138
Rwork	0.208
R-free	0.28740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wb7
RMSD bond length	0.009
RMSD bond angle	1.062
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]	50.530	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.037	0.322
Number of reflections	26373	2715
<I/σ(I)>	13.17	2.04
Completeness [%]	91.1	93.13
Redundancy	1.9	1.9
CC(1/2)	0.998	0.878

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