8E1J

Asp1 kinase in complex with 1,5-IP8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-31
Detector	DECTRIS EIGER2 S 1M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	47.857, 87.999, 86.183
Unit cell angles	90.00, 94.24, 90.00

Refinement procedure

Resolution	44.000 - 1.600
R-factor	0.1938
Rwork	0.193
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8e1h
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.056	0.039	0.633
Rmeas	0.064	0.045	0.717
Rpim	0.031	0.022	0.333
Number of reflections	177700	4663	4521
<I/σ(I)>	13.7
Completeness [%]	98.0	97.4	97.8
Redundancy	4.2	4.2	4.3
CC(1/2)		0.997	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M bis-tris propane (pH 6.9), 0.3 M NaF, and 20% PEG 3,350