8V4G

X-ray structure of the NADP-dependent reductase from Campylobacter jejuni responsible for the synthesis of CDP-glucitol in the presence of CDP and NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-05
Detector	Bruker PHOTON II
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	50.354, 102.440, 141.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.050 - 2.000
R-factor	0.19423
Rwork	0.191
R-free	0.25369
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.684
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	49653	6294
<I/σ(I)>	16.5	2.6
Completeness [%]	98.4	94.5
Redundancy	11.8	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	protein incubated with 5 mM CDP and 5 mM NADP. Precipitant: 10-14 % w/v poly(ethylene glycol) 8000, 2% v/v hexyleneglycol, and 100 mM CHES (pH 9.0)