6ZJD

Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-08
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.524, 62.518, 49.804
Unit cell angles	90.00, 108.20, 90.00

Refinement procedure

Resolution	26.856 - 1.750
R-factor	0.1599
Rwork	0.157
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zd8
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.856	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.058	0.420
Rpim	0.023	0.203
Number of reflections	45601	2335
<I/σ(I)>	22.3	4.4
Completeness [%]	96.2	79.9
Redundancy	7	1.9
CC(1/2)	0.999	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	Purified hAK3 was dialyzed against 30 mM MOPS buffer with 50 mM NaCl pH 7.0 and concentrated to 15-20 mg per ml. The resevoir contained 0.2 M MgCl2, 0.1 M Tris pH 8.0 and 20% PEG 6000. Drop size 1 plus 1 microliter. Cryo protection 30% PEG6000