8E1H

Asp1 kinase in complex with ADP Mg 5-IP7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	47.600, 87.123, 86.025
Unit cell angles	90.00, 94.73, 90.00

Refinement procedure

Resolution	47.440 - 1.900
R-factor	0.198
Rwork	0.197
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nzm
RMSD bond length	0.008
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rpim	0.052	0.346
Number of reflections	52215	2618
<I/σ(I)>	31.3
Completeness [%]	95.2	97.6
Redundancy	2.9	2.6
CC(1/2)	0.994	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M bis-tris propane (pH 8.1), 0.15 M NaF, and 20% PEG 3,350