6XP4

Nucleoside Diphosphate Kinase from Aspergillus fumgiatus Af293

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	2018-04-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	93.430, 101.640, 114.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.749 - 2.000
R-factor	0.1317
Rwork	0.129
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kpc
Data reduction software	iMOSFLM (7.0.072)
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.750	49.750	2.040
High resolution limit [Å]	2.000	9.800	2.000
Rmerge	0.090	0.030	0.347
Rmeas	0.094	0.032	0.367
Rpim	0.027	0.009	0.116
Total number of observations	768998	8494	35452
Number of reflections	68713	734	3884
<I/σ(I)>	21.1	41.6	6.6
Completeness [%]	93.1	99.4	86.6
Redundancy	11.2	11.6	9.1
CC(1/2)	0.998	0.999	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289.15	21% PEG 3350, 0.45 M sodium malonate