7OCN

Crystal structure 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	99.496, 157.418, 219.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 2.600
R-factor	0.2384
Rwork	0.237
R-free	0.26740
Structure solution method	SAD
RMSD bond length	0.001
RMSD bond angle	1.138
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.520	48.520	2.680
High resolution limit [Å]	2.600	10.720	2.600
Rmerge	0.100	0.041	1.936
Rmeas	0.103	0.043	2.007
Rpim	0.028	0.012	0.528
Total number of observations	741229	10726	65045
Number of reflections	53387	852	4587
<I/σ(I)>	15.6	46.1	1.9
Completeness [%]	100.0	99.1	100
Redundancy	13.9	12.6	14.2
CC(1/2)	0.999	0.999	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1M BIS-Tris propane pH6.5, 0.2M Na2SO4, 16% PEG3350, 0.02M MgCl2, 0.2M NaBr with microseeding