8RJ4

E. coli adenylate kinase in complex with two ADP molecules and Mg2+ as a result of enzymatic AP4A hydrolysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	73.385, 76.290, 93.391
Unit cell angles	90.00, 110.76, 90.00

Refinement procedure

Resolution	44.710 - 2.110
R-factor	0.194
Rwork	0.191
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.710	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.133	1.452
Rpim	0.083	0.903
Number of reflections	55145	5433
<I/σ(I)>	8.5	1.5
Completeness [%]	99.1
Redundancy	6.9
CC(1/2)	0.997	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	24 % (w/v) PEG3350, 100 mM Bis-Tris propane pH 6.4