6XPS

Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to GDP

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)	0.9537
Spacegroup name	P 21 2 21
Unit cell lengths	53.023, 70.287, 119.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 1.644
R-factor	0.1617
Rwork	0.160
R-free	0.20800
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]	45.450	45.450	1.670
High resolution limit [Å]	1.640	9.010	1.640
Rmerge	0.078	0.030	0.736
Rmeas	0.080	0.031	0.765
Rpim	0.021	0.009	0.204
Total number of observations	785870	4651	33586
Number of reflections	54706	400	2561
<I/σ(I)>	21.8	59.2	3.4
Completeness [%]	99.5	98.7	95
Redundancy	14.4	11.6	13.1
CC(1/2)	0.999	0.999	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	21% PEG 3350, 0.25 M NaCl, 0.1 M HEPES pH 7.5