7OCR

NADPH and fructose-6-phosphate 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	2018-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	99.886, 157.556, 220.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 2.600
R-factor	0.2311
Rwork	0.230
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ocn
RMSD bond length	0.002
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0266)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.710	48.710	2.680
High resolution limit [Å]	2.600	10.720	2.600
Rmerge	0.135	0.041	2.068
Rmeas	0.140	0.043	2.144
Rpim	0.037	0.012	0.564
Total number of observations		10987	66087
Number of reflections	53793	860	4594
<I/σ(I)>	12.7	45.3	1.3
Completeness [%]	100.0	99.2	100
Redundancy	14	12.8	14.4
CC(1/2)	0.999	0.999	0.803

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, 18% PEG3350, 0.02M MgCl2, 0.1M KI with microseeding