6ZJB

Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Gp5A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	45.468, 66.760, 105.909
Unit cell angles	93.79, 93.95, 89.71

Refinement procedure

Resolution	45.360 - 1.822
R-factor	0.195
Rwork	0.192
R-free	0.25650
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]	45.360	1.950
High resolution limit [Å]	1.822	1.822
Rmerge	0.064	0.644
Rpim	0.093	0.600
Number of reflections	103037	9068
<I/σ(I)>	7.3	1.1
Completeness [%]	93.1	80.9
Redundancy	1.9
CC(1/2)	0.995	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	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 20% isopropanol, 0.1 M NaCitrate pH 5.6 and 20% PEG 4000. Drop size 1 plus 1 microliter.