6ZJE

Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	42.716, 62.639, 50.162
Unit cell angles	90.00, 108.01, 90.00

Refinement procedure

Resolution	40.624 - 1.480
R-factor	0.1453
Rwork	0.143
R-free	0.18360
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]	42.720	1.530
High resolution limit [Å]	1.480	1.480
Rmerge	0.050	0.852
Rpim	0.033	0.707
Number of reflections	39892	3174
<I/σ(I)>	14.9	1.3
Completeness [%]	95.1	76.1
Redundancy	6	4.3
CC(1/2)	0.999	0.521

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 CaCl2, 0.1 M Tris pH 8.0 and 20% PEG 6000. Drop size 1 plus 1 microliter. Cryo protection 30% PEG 6000