6XPV

Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to dTDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	67.223, 126.073, 136.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.817 - 2.300
R-factor	0.1965
Rwork	0.194
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xp7
Data reduction software	XDS (20161205)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.820	47.820	2.370
High resolution limit [Å]	2.300	9.480	2.300
Rmerge	0.138	0.043	0.772
Rmeas	0.143	0.045	0.800
Rpim	0.038	0.013	0.208
Total number of observations	735544	10556	64697
Number of reflections	52220	854	4452
<I/σ(I)>	14.3	33.3	3.2
Completeness [%]	100.0	99.2	100
Redundancy	14.1	12.4	14.5
CC(1/2)	0.998	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	18.5% PEG 3350, 0.15 M NaCl, 0.1 M HEPES pH 7.5