7OCQ

NADH bound to the dehydrogenase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	99.301, 157.337, 219.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.420 - 2.900
R-factor	0.235
Rwork	0.232
R-free	0.28840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ocn
RMSD bond length	0.002
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.420	48.420	3.030
High resolution limit [Å]	2.900	10.050	2.900
Rmerge	0.153	0.047	1.836
Rmeas	0.158	0.049	1.905
Rpim	0.042	0.013	0.506
Total number of observations	533713	13062	64823
Number of reflections	38418	1016	4624
<I/σ(I)>	13.4	40.6	2.1
Completeness [%]	100.0	99.3	100
Redundancy	13.9	12.9	14
CC(1/2)	0.999	0.999	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1M BIS-Tris propane pH6.5, 0.25M Na2SO4, 16% PEG3350, 0.02M MgCl2, 0.1M KI with microseeding