7OCU

Mannitol-1-phosphate bound to the phosphatase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD-N374A 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	2019-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	C 2 2 21
Unit cell lengths	99.439, 157.433, 219.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.490 - 2.700
R-factor	0.2287
Rwork	0.227
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ocn
RMSD bond length	0.001
RMSD bond angle	1.136
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.490	48.490	2.790
High resolution limit [Å]	2.700	10.460	2.700
Rmerge	0.115	0.039	1.914
Rmeas	0.119	0.040	1.984
Rpim	0.032	0.011	0.520
Total number of observations	664860	11230	66459
Number of reflections	47757	906	4647
<I/σ(I)>	16.4	50.5	2.2
Completeness [%]	100.0	99.1	100
Redundancy	13.9	12.4	14.3
CC(1/2)	0.999	0.999	0.831

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 potassium acetate with microseeding