6YGG

NADase from Aspergillus fumigatus complexed with a substrate anologue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91589
Spacegroup name	P 21 21 21
Unit cell lengths	51.050, 64.318, 161.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 1.850
R-factor	0.1874
Rwork	0.185
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292105770
RMSD bond length	0.008
RMSD bond angle	1.001
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.660	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.143	1.658
Number of reflections	45536	4447
<I/σ(I)>	9.33	0.95
Completeness [%]	98.5
Redundancy	6.7
CC(1/2)	0.998	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium acetate, 0.3 M CaCl2 and 20-25% (w/v) PEG 8000