7RK4

Mannitol-2-dehydrogenase from Aspergillus fumigatus

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	2020-06-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	C 1 2 1
Unit cell lengths	219.483, 75.036, 69.648
Unit cell angles	90.00, 106.26, 90.00

Refinement procedure

Resolution	45.418 - 1.800
R-factor	0.1667
Rwork	0.165
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ILJ8
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.430	46.430	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.092	0.024	2.159
Rmeas	0.100	0.026	2.329
Rpim	0.037	0.010	0.865
Total number of observations	831426	5453	39800
Number of reflections	117244	770	5651
<I/σ(I)>	12.4	54.2	1
Completeness [%]	98.4	98.9	96.2
Redundancy	7.1	7.1	7
CC(1/2)	0.999	0.998	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	25% PEG 3350, 0.15 M Tris pH 8.5, 0.2 M NaCl