6IH3

Crystal structure of Phosphite Dehydrogenase from Ralstonia sp. 4506 in complex with non-natural cofactor Nicotinamide Cytosine Dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-24
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	97.770, 122.584, 61.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.408 - 1.942
R-factor	0.1687
Rwork	0.167
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5m
RMSD bond length	0.007
RMSD bond angle	0.889
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]	45.410	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.130	0.560
Number of reflections	55297	5308
<I/σ(I)>	15.05
Completeness [%]	99.7
Redundancy	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.2 M NaCl, 0.1 M Tris-HCl pH 8.0, 25% (w/v) PEG 3350