6JUJ

Crystal structure of Formate dehydrogenase mutant V198I/C256I/P260S/E261P/S381N/S383F from Pseudomonas sp. 101in complex with non-natural cofactor Nicotinamide Cytosine Dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-28
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	146.026, 54.078, 117.909
Unit cell angles	90.00, 122.62, 90.00

Refinement procedure

Resolution	49.657 - 2.183
R-factor	0.1733
Rwork	0.171
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2go1
RMSD bond length	0.008
RMSD bond angle	1.175
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.180	2.180
Rmerge	0.108	0.340
Number of reflections	36097	2461
<I/σ(I)>	7.03	3.56
Completeness [%]	81.0	61.4
Redundancy	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	300	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 30% w/v Polyethylene glycol 8,000.