6F7U

Molecular Mechanism of ATP versus GTP Selectivity of Adenylate Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97939
Spacegroup name	C 1 2 1
Unit cell lengths	132.880, 31.779, 54.205
Unit cell angles	90.00, 112.35, 90.00

Refinement procedure

Resolution	33.100 - 1.400
R-factor	0.1754
Rwork	0.175
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4AKE_A
RMSD bond length	0.009
RMSD bond angle	1.083
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.100	1.470
High resolution limit [Å]	1.400	1.400
Rmerge	0.052	0.990
Rmeas	0.059	1.130
Rpim	0.036	0.630
Number of reflections	89469	5638
<I/σ(I)>	11.2	1.42
Completeness [%]	96.3	92.2
Redundancy	4.4	4.2
CC(1/2)	0.998	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	32% PEG 8000, 0.2 M Na-Acetate, 0.1 M Na-Cacodylate