8SNF

Crystal structure of metformin hydrolase (MfmAB) from Pseudomonas mendocina sp. MET-2 with Ni2+2 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	83.400, 96.400, 96.700
Unit cell angles	115.50, 106.20, 101.10

Refinement procedure

Resolution	19.865 - 2.300
Rwork	0.172
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.449
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220820)
Data scaling software	XSCALE (VERSION Jan 10, 2022 BUILT=20220820)
Phasing software	MOLREP (Version 11.0)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	2.500	2.400
High resolution limit [Å]	2.300	2.400	2.300
Number of reflections	99100	10312	11503
<I/σ(I)>	13.3	5	3.07
Completeness [%]	91.3	93.7	88.6
Redundancy	2.408
CC(1/2)	0.998	0.979	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	1 uL 10 mg/mL protein + 1 uL 14.5% w/v PEG3350, 0.1 M Bis-Tris propane, 0.2 M NaNO3, pH 7.5