8E1I

Asp1 kinase in complex with ATP Mg 5-IP7

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	47.777, 88.495, 86.569
Unit cell angles	90.00, 94.78, 90.00

Refinement procedure

Resolution	36.670 - 2.000
R-factor	0.1963
Rwork	0.195
R-free	0.23510
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.059	0.026	0.767
Rmeas	0.067	0.029	0.868
Rpim	0.031	0.013	0.401
Number of reflections	93269	2486	2376
<I/σ(I)>	13.6
Completeness [%]	98.6	99.4	98.9
Redundancy	4.3	4.6	4.4
CC(1/2)		0.999	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 M bis-tris propane (pH 7.8), 0.1 M NaF, and 20% PEG 3,350