7RK5

Mannitol-2-dehydrogenase bound to NADH from Aspergillus fumigatus

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	2020-11-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	C 1 2 1
Unit cell lengths	209.883, 71.289, 69.157
Unit cell angles	90.00, 101.15, 90.00

Refinement procedure

Resolution	45.460 - 2.100
R-factor	0.1927
Rwork	0.190
R-free	0.24920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rk4
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.464	45.460	2.160
High resolution limit [Å]	2.100	9.150	2.100
Rmerge	0.164	0.095	1.806
Rmeas	0.178	0.103	1.957
Rpim	0.069	0.039	0.747
Total number of observations		4858	30127
Number of reflections	58465	748	4519
<I/σ(I)>	8.6	18.7	1.8
Completeness [%]	99.7	98.7	99.9
Redundancy	6.6	6.5	6.7
CC(1/2)	0.992	0.990	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	25% PEG 4000, 0.25 M lithium sulphate, 0.1 M Tris pH 8.5