7CXT

Crystal structure of a GDP-6-OMe-4-keto-L-xylo-heptose reductase from C.jejuni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979415
Spacegroup name	P 1 21 1
Unit cell lengths	56.328, 120.148, 58.591
Unit cell angles	90.00, 105.08, 90.00

Refinement procedure

Resolution	49.549 - 2.050
R-factor	0.1673
Rwork	0.165
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e7s
RMSD bond length	0.008
RMSD bond angle	0.975
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.138	0.083	0.452
Rmeas	0.150	0.090	0.503
Rpim	0.057	0.034	0.217
Total number of observations	319607
Number of reflections	49505	2544	2386
<I/σ(I)>	3.2
Completeness [%]	98.9	98.9	97.2
Redundancy	6.5	6.8	4.8
CC(1/2)		0.994	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M sodium citrate trihydrate pH 5.6, 20% (w/v) polyethylene glycol 4000, 0.1 mM beta-mercaptoethanol, 1mM nicotinamide adenine dinucleotide phosphate (NADP).