6XPW

Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293 bound to CDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	90.694, 101.800, 113.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.471 - 1.900
R-factor	0.1331
Rwork	0.131
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xp7
Data reduction software	XDS (20161205)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.471	46.470	1.940
High resolution limit [Å]	1.900	9.870	1.900
Rmerge	0.148	0.045	0.649
Rmeas	0.154	0.047	0.675
Rpim	0.042	0.013	0.183
Total number of observations		8091	60290
Number of reflections	83554	696	4526
<I/σ(I)>	13.5	28	4.5
Completeness [%]	99.9	99.3	99.6
Redundancy	13.2	11.6	13.3
CC(1/2)	0.998	0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	20% PEG 3350, 0.3 M Ammonium sulphate