8PMR

NADase from Aspergillus fumigatus with mutated calcium binding motif (D219A/E220A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 65
Unit cell lengths	65.897, 65.897, 488.199
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.320 - 1.940
R-factor	0.1838
Rwork	0.182
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.106
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.320	2.012
High resolution limit [Å]	1.940	1.940
Rmerge	0.076	2.110
Rpim	0.023	0.885
Number of reflections	85149	6421
<I/σ(I)>	18.85	0.6
Completeness [%]	96.3
Redundancy	11.6
CC(1/2)	0.999	0.275

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	NaCl, MES, PEG 6000