8E1S

Asp1 kinase in complex with ADPNP Mn IP6

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	2022-04-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	48.076, 87.775, 86.048
Unit cell angles	90.00, 94.85, 90.00

Refinement procedure

Resolution	47.900 - 1.720
R-factor	0.1769
Rwork	0.176
R-free	0.20540
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 (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.710	4.640	1.710
Rmerge	0.064	0.029	0.635
Rmeas	0.074	0.033	0.744
Rpim	0.035	0.016	0.380
Total number of observations	313795
Number of reflections	75427	3938	2664
<I/σ(I)>	13.4
Completeness [%]	97.7	99.2	69.8
Redundancy	4.2	4.2	3.4
CC(1/2)		0.998	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M bis-tris (pH 5.9), 0.025 M NH4OAc, and 17% PEG 10,000